warfarin-CAS-81-81-2-—-Safety-Data-Sheet CAS_NUMBER 81-81-2 (zh_CN)

warfarin (CAS 81-81-2) — Safety Data Sheet

Safety data sheet documentation for warfarin (CAS 81-81-2), compiled to REACH Annex II with classification read against the harmonised entry in CLP Annex VI (H360D, H330, H310, H300). Two options: a working draft sent by e-mail immediately, or a signed card issued within 72 hours of complete input. The item supplied is a document — MolGod.org does not sell, supply or ship chemical substances.

Free, and generated automatically from the sources listed on this page. No person has reviewed it, and it describes the substance in general — not your material, your process or your intended market.

REACH 2020/878
v4 · 07.09.2026
下载安全数据表 (PDF)CAS 81-81-2 · PDF · 191 KB工作草稿 — 尚未经过审核和批准。

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SKU: SDS-81-81-2 Category: Tags: , , , , , , , , , , , , ,

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🧬 3D分子可视化器
正在加载分子...
3D模型Warfarin，CAS 81-81-2，分子式C19H16O4, 摩尔质量 308.3 g/mol

数据转录自法规登记册和专业文献，并注明来源与版本。不能替代供应商的安全数据表。未记录来源的字段已作相应标注。

📊 物理化学数据 — CAS 81-81-2
📊 物理化学性质

快速参考

化学式： C19H16O4
分子量： 308.3 g/mol
CAS号： 81-81-2
外观： 从乙醇中析出的晶体
气味： 无味
🔬 高级属性

化学标识符

SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

最后更新： 2026-08-25

化学概述: Warfarin
分子式C19H16O4[1]
分子量308.3 g/mol[1]
熔点161 °C[1]
沸点356 °C[1]
密度1.4 g/cm³
LogP（亲脂性）2.7[1]
IUPAC名称4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one[1]
SMILESCC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O[1]
InChIKeyPJVWKTKQMONHTI-UHFFFAOYSA-N[1]

同义词: warfarin · 81-81-2 · Coumafene · Zoocoumarin · Coumafen

数据来源： PubChem (NLM/NIH)
最后更新： 2026-08-25

📚 科学参考文献（芝加哥作者-日期格式） (1 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 分子式 · 分子量 · 熔点 · 沸点 · LogP（亲脂性） · IUPAC名称 · SMILES · InChIKey

科学研究

[1]Europe PMC2026
Warfarin Patient Self-Management in the US Health Care System: A Nonrandomized Clinical Trial.
et al.. (2026). "Warfarin Patient Self-Management in the US Health Care System: A Nonrandomized Clinical Trial.". https://doi.org/10.1001/jamanetworkopen.2026.2627
查看完整研究 ↗
[2]Europe PMC2026
Warfarin-GPRP: Development and Evaluation of a Novel Warfarin-Based Peptide Conjugate for Enhanced Anticoagulant Activity.
et al.. (2026). "Warfarin-GPRP: Development and Evaluation of a Novel Warfarin-Based Peptide Conjugate for Enhanced Anticoagulant Activity.". https://doi.org/10.1021/acsomega.5c09582
查看完整研究 ↗
[3]Europe PMC2026
A Descriptive Analysis of Potential Warfarin-NSAID Interactions in Dental Prescribing in Minas Gerais, Brazil, 2011-2021.
et al.. (2026). "A Descriptive Analysis of Potential Warfarin-NSAID Interactions in Dental Prescribing in Minas Gerais, Brazil, 2011-2021.". https://doi.org/10.3390/healthcare14101326
查看完整研究 ↗
[4]Europe PMC2026
Warfarin-Induced Developmental Toxicity: Insights into Embryogenesis, Teratogenicity, and Molecular Pathways
(2026). "Warfarin-Induced Developmental Toxicity: Insights into Embryogenesis, Teratogenicity, and Molecular Pathways". https://doi.org/10.20944/preprints202606.1173.v1
查看完整研究 ↗
[5]Europe PMC2026
A reproducible rat model for warfarin studies: Prothrombin time assessment with minimal blood using the CoaguChek XS and determination…
(2026). "A reproducible rat model for warfarin studies: Prothrombin time assessment with minimal blood using the CoaguChek XS and determination of an effective warfarin dosage.". https://doi.org/10.17
查看完整研究 ↗
[6]Europe PMC2026
Pooled estimate of anticoagulation control with warfarin therapy among adult patients in Ethiopia: a systematic review and meta-analysis.
et al.. (2026). "Pooled estimate of anticoagulation control with warfarin therapy among adult patients in Ethiopia: a systematic review and meta-analysis.". https://doi.org/10.1186/s12959-026-00865-6
查看完整研究 ↗
[7]Europe PMC2026
Factors Affecting the Time in Therapeutic Range of Warfarin Anticoagulation Therapy in Patients with Atrial Fibrillation.
(2026). "Factors Affecting the Time in Therapeutic Range of Warfarin Anticoagulation Therapy in Patients with Atrial Fibrillation.". https://doi.org/10.1177/10760296251414128
查看完整研究 ↗
[8]Europe PMC2026
Causal Effects of Atrial Fibrillation and Warfarin Use on Osteoporosis Risk: A Two-Sample Mendelian Randomization Analysis.
et al.. (2026). "Causal Effects of Atrial Fibrillation and Warfarin Use on Osteoporosis Risk: A Two-Sample Mendelian Randomization Analysis.". https://doi.org/10.1155/ijog/7863262
查看完整研究 ↗
📚 科学参考文献（芝加哥作者-日期格式） 20 refs · 3 baz

MOLECULE 按CAS号参考文献（实时来自13+数据库）

来源： db:Europe PMC (16) · db:doaj (3) · db:crossref (1)

  1. db:Europe PMC et al.. (2026). "Warfarin Patient Self-Management in the US Health Care System: A Nonrandomized Clinical Trial.". https://doi.org/10.1001/jamanetworkopen.2026.2627 →
  2. db:Europe PMC et al.. (2026). "Warfarin-GPRP: Development and Evaluation of a Novel Warfarin-Based Peptide Conjugate for Enhanced Anticoagulant Activity.". https://doi.org/10.1021/acsomega.5c09582 →
  3. db:Europe PMC et al.. (2026). "A Descriptive Analysis of Potential Warfarin-NSAID Interactions in Dental Prescribing in Minas Gerais, Brazil, 2011-2021.". https://doi.org/10.3390/healthcare14101326 →
  4. db:Europe PMC (2026). "Warfarin-Induced Developmental Toxicity: Insights into Embryogenesis, Teratogenicity, and Molecular Pathways". https://doi.org/10.20944/preprints202606.1173.v1 →
  5. db:Europe PMC (2026). "A reproducible rat model for warfarin studies: Prothrombin time assessment with minimal blood using the CoaguChek XS and determination of an effective warfarin dosage.". https://doi.org/10.17221/4/2026-vetmed →
  6. db:Europe PMC et al.. (2026). "Pooled estimate of anticoagulation control with warfarin therapy among adult patients in Ethiopia: a systematic review and meta-analysis.". https://doi.org/10.1186/s12959-026-00865-6 →
  7. db:Europe PMC (2026). "Factors Affecting the Time in Therapeutic Range of Warfarin Anticoagulation Therapy in Patients with Atrial Fibrillation.". https://doi.org/10.1177/10760296251414128 →
  8. db:Europe PMC et al.. (2026). "Causal Effects of Atrial Fibrillation and Warfarin Use on Osteoporosis Risk: A Two-Sample Mendelian Randomization Analysis.". https://doi.org/10.1155/ijog/7863262 →
  9. db:Europe PMC (2026). "Treatment Stability of Warfarin and Acenocoumarol in Patients With Mechanical Heart Valves and Atrial Fibrillation: A One-Year Cohort Study.". https://doi.org/10.5644/ama2006-124.497 →
  10. db:Europe PMC et al.. (2026). "Development of a Clinical Decision Support Chatbot to Improve Access to Dental Clinical Practice Guidelines for Warfarin-Treated Patients.". https://doi.org/10.3233/shti260895 →
  11. db:Europe PMC et al.. (2026). "Narrative Review of Management Strategies and Risk Mitigation for Gastrointestinal Bleeding in Atrial Fibrillation Patients Receiving Warfarin.". https://doi.org/10.1177/10760296251410932 →
  12. db:Europe PMC et al.. (2026). "Persimmon-induced excessive anticoagulation in a patient with mechanical heart valves receiving warfarin therapy: A case report.". https://doi.org/10.1097/md.0000000000047861 →
  13. db:Europe PMC et al.. (2026). "Warfarin-Durian interaction: A case study bridging clinical outcomes and metabolic profiling through metabolomics.". https://doi.org/10.1016/j.toxrep.2026.102232 →
  14. db:doaj Shota Torii, Tomoya Narita, Aya Torii-Goto et al.. (2026). "Prolongation of prothrombin time-international normalized ratio by concomitant use of warfarin and combination therapy with lenvatinib and pembrolizumab in a patient with renal cell carcinoma on dialysis: a case report". Journal of Pharmaceutical Health Care and Sciences. https://doi.org/10.1186/s40780-026-00598-8 →
  15. db:doaj Pitchapong Kositchaiwat, Ubonwan Sapoo, Nutthada Areepium et al.. (2026). "Factors Associated With Time in Therapeutic Range Among Thai Patients with Non-valvular Atrial Fibrillation Taking Warfarin: Development of AHfHDP Score". Clinical and Applied Thrombosis/Hemostasis. https://doi.org/10.1177/10760296261480894 →
  16. db:Europe PMC et al.. (2025). "Machine Learning for Warfarin Therapy: A Systematic Review.". https://doi.org/10.3390/ph18101544 →
  17. db:Europe PMC (2025). "Rebound warfarin toxicity presenting with spontaneous hemopericardium in cardiac tamponade: a case report.". https://doi.org/10.1186/s12245-025-01037-5 →
  18. db:Europe PMC (2025). "Warfarin-Linezolid Interaction: A Case of Severe Coagulopathy.". https://doi.org/10.1155/crdi/5132611 →
  19. db:crossref Sunil Kumar Das. (2024). "Knowledge of warfarin among patients on warfarin therapy, using anticoagulant knowledge assessment tool, in Patan Hospital". Journal of General Practice and Emergency Medicine of Nepal. https://doi.org/10.59284/jgpeman291 →
  20. db:doaj Dalia Ibrahim, Sohair Albakari, Mohamed Abdelbasit et al.. (2024). "Assessment of Quality of Life, Anxiety, And Depression Via WHOQOL-BREF, And HADS Among Egyptian Patients on Warfarin Therapy: A Cross-Sectional Study.". Zagazig University Medical Journal. https://doi.org/10.21608/zumj.2024.279308.3309 →
物质监管状态
该物质受监管要求约束： 危险废物管理（BDO——波兰国家规定）. 详细信息请参见“法规状态（REACH/ECHA/CLP）”章节及安全数据表。 监管信息——不限制在本店购买。
🧮 化学计量计算器
🧪 化学数据
CAS号
81-81-2
分子式
C19H16O4
摩尔质量
308.3 g/mol
IUPAC名称 (EN)
4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
InChIKey
PJVWKTKQMONHTI-UHFFFAOYSA-N
📚 Related literature (20 篇文章)

Matched automatically from public bibliographic databases by text similarity. Not curated for this substance, and not part of the safety data sheet.

The Hokusai-VTE Investigators · (2013) · New England Journal of Medicine
Elaine M. Hylek, Carmella Evans‐Molina, Carol Shea et al. · (2007) · Circulation
Sam Schulman, Clive Kearon, Ajay K. Kakkar et al. · (2013) · New England Journal of Medicine
JA Johnson, KE Caudle, Li Gong et al. · (2017) · Clinical Pharmacology & Therapeutics
Fumihiko Takeuchi, Ralph McGinnis, Stéphane Bourgeois et al. · (2009) · PLoS Genetics
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📡 Data sources

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical properties
Density
1.4

Source: PubChem, NIST WebBook. Last updated: 2026-08-25

🔍 外部标识符
11 / 16个ID系统69%
数据库标识符操作
CAS Registry Number81-81-2打开 →
PubChem CID54678486[1]打开 →
InChIKeyPJVWKTKQMONHTI-UHFFFAOYSA-N[1]打开 →
InChIInChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13…[1]
SMILESCC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O[1]
ChEMBLCHEMBL1464[2]打开 →
DrugBankDB00682打开 →
HMDBHMDB0001935打开 →
ChemSpider10442445[3]打开 →
UNII (FDA)5Q7ZVV76EI打开 →
WikiData QIDQ407431打开 →

来源：PubChem (NIH)、Wikidata SPARQL、KEGG、ChEMBL (EBI)、CompTox CTX (EPA)。

📚 科学参考文献（芝加哥作者-日期格式） (3 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: PubChem CID · InChIKey · InChI · SMILES
  2. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ applies to: ChEMBL
  3. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ applies to: ChemSpider

Further reading

Publications thematically related to this CAS. They are not the source of any value shown on this card.

扩展参考文献 (1)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. 2004. "Warfarin 81‐81‐2." Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp25683. 链接 [访问日期: 2026-08-25]
📡 光谱学 — CAS 81-81-2
📊 光谱（NMR、IR、MS、UV-Vis） (1)

可用光谱类型： IR

红外光谱 (KBr, 4000-400 cm⁻¹)

413个数据点 · 来源： NIST WebBook · NIST ↗ · 📥 JCAMP-DX
🎓 谱图解析指南（供学生使用）
如何解读IR光谱
  • 3200-3600 cm⁻¹ — O-H 伸缩 (宽峰 = 氢键)
  • 2850-3000 cm⁻¹ — C-H 伸缩 (sp³)
  • 1650-1750 cm⁻¹ — C=O 伸缩 (酮、醛、酯)
  • 1400-1600 cm⁻¹ — 芳香环振动
  • 1000-1300 cm⁻¹ — C-O 伸缩 (醚、醇)
  • 无吸收=无官能团→与参考谱图比较

来源： LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 科学参考文献（芝加哥作者-日期格式） (7 来源)
  1. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  2. Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
  3. Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
  4. Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
  5. Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
  6. McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
  7. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
结构性质

正在加载结构数据...

❓ 常见问题 (9)
What is Warfarin?
Warfarin (CAS 81-81-2) is a chemical compound with the molecular formula C19H16O4 and a molecular weight of 308.3 g/mol. The chemical data comes from PubChem (National Institutes of Health, USA).
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What is the CAS number of Warfarin?
The CAS number for Warfarin is 81-81-2. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
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What is the chemical formula of Warfarin?
The molecular formula of Warfarin is C19H16O4. Its molecular weight is 308.3 g/mol.
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What is the melting point of Warfarin?
The melting point of Warfarin is 161.
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What is the boiling point of Warfarin?
The boiling point of Warfarin is 356.
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What is the density of Warfarin?
The density of Warfarin is 1.4.
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What are the physicochemical properties of Warfarin?
Physicochemical properties of Warfarin are available in the chemical data section on the product page.
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Is Warfarin hazardous?
Warfarin is classified as hazardous (signal word: Danger); its pictograms and hazard statements are set out in section 2 of its safety data sheet. Read the safety data sheet before use and follow the handling precautions it states.
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How should Warfarin be stored?
Warfarin should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
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➕ 建议问题
下载结构文件

来自PubChem数据库（NIH）的分子结构文件。兼容Avogadro、PyMOL、Jmol和ChemDraw等程序。

来源：PubChem，美国国家医学图书馆（NIH）。 CID: 54678486

🔄 浓度单位转换器 实时

输入Warfarin浓度（任意单位），其余将自动计算。

分子量： 308.3 g/mol · IUPAC Gold Book ↗

⚗️ 转换公式及引用（每个公式）
转换分子式准确度来源
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 参考文献（8个权威来源）
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
相似分子结构

正在加载相似结构...

🧪 溶液制备向导 WIZARD
① 选择浓度
② 目标体积
③ 溶剂

计算依据： IUPAC Gold Book ↗, Merck ↗

计算化学

正在加载计算数据...

🛡️ 安全 — CAS 81-81-2
数据限制说明。 本页安全信息仅供参考，不能替代完整的安全数据表（SDS）。使用产品前，请查阅制造商当前的安全数据表以及GHS/CLP指南。CLP分类适用于纯散装物质，不适用于商业制剂。

GHS/CLP分类——(EC) No 1272/2008法规 + UN GHS Rev. 9 (2021)。

⚠️ 危险 (Danger)
GHS06 — 毒性
GHS06 毒性
GHS08 — 健康危害
GHS08 健康危害
GHS09 — 环境危害
GHS09 环境危害

🚨 危险说明（H）

  • H360D — 可能对胎儿造成伤害
  • H330 — 吸入致命
  • H310 — 皮肤接触致命
  • H300 — 吞咽致命
  • H372 — 长期或反复接触会对器官造成伤害(说明已知的所有受影响器官)( 说明接触途径――如已确证无其他接触途径造成这一危害)
  • H411 — 对水生生物有毒并具有长期持续影响

🛡 防范说明（P）

  • P203 — 使用前取得、阅读并遵循所有安全说明书。

✓ 根据CLP法规(EC) 1272/2008附件VI的统一分类（官方、具有约束力的分类）。 索引号：607-056-00-0。

参考文献（芝加哥格式）： European Chemicals Agency. "warfarin (ISO); 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one, Index No. 607-056-00-0." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

翻译：CLP 法规 (EC) 1272/2008，附件 III 和 IV。数据：PubChem/NLM。

📚 综合科学参考文献 — Chicago Author-Date 10 来源

从所有Safety Hub选项卡收集的参考文献。CAS号： 81-81-2 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Regulation (EC) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS，法规
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. 急救、毒理学
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] 急救、个人防护装备、毒理学
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] 个人防护装备
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] 处置、法规
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] 储存
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] 储存
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. 国家规定——波兰 [↗] 废物处置
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] 毒理学

具有自身参考文献的选项卡（紧急情况、个人防护装备、储存、废物）在其各自章节中包含额外的书目条目。

📈 分析统计（t检验·RSD·Grubbs·Q-Dixon） ICH Q2

粘贴一系列重复测量结果（CSV或每行一个数字）。计算器将计算平均值、标准差和95%置信区间，并检测异常值（Grubbs + Dixon Q）。

分隔符：逗号、空格、制表符、换行。至少3个测量值。
📐 统计公式
  • x̄ = Σxᵢ / n — 算术平均值
  • s² = Σ(xᵢ - x̄)² / (n-1) — 样本方差
  • s = √s² — 标准差
  • RSD% = (s / x̄) × 100% — 相对标准差
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs检验
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

来源：ICH Q2(R2) 分析方法验证 · ICH PDF ↗

🧪 缓冲液配方计算器 唯一
参考文献： pKa值来自 Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

从 20 种常用缓冲体系列表中选择 → 输入目标 pH → 获得精确配方，包括称量质量。

步骤 1：选择缓冲体系

📜 配方历史记录（最近 10 条）
药物状态

Lek zatwierdzony (Faza 4)

I期
II期
III期
已批准

已获监管机构批准上市。

ChEMBL CHEMBL1464 ↗

📅 项目规划器——实验室实验管理器 新品

规划您的整个实验室项目：添加实验（含试剂、重复次数和持续时间）。您将获得甘特图、购物清单（含商店链接！）、预算（含10%余量）和GHS风险矩阵。

🧪 溶解性和溶剂兼容性
分子
Warfarin
分子式
C19H16O4
logP (XLogP3)
2.70
摩尔质量（g/mol）
308.3
极性
疏水性（非极性）

⚠️ GC估算（Hoftyzer-Van Krevelen）。该CAS无文献HSP数据——精度±2 MPa½。请实验验证。

Ra < R₀ = 混溶性良好 · Ra < 1,5×R₀ = 临界 · 以上 = 较差（R₀ — 该分子 Hansen 溶解度球的半径） 该分子的 R₀ = 8.。

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)0.017 g/L（实测）—
✗ NoA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)——无依据✗ NoA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)——无依据✗ NoA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone——无依据✗ NoB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)——无依据✗ NoB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO——无依据✗ NoN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF——无依据✗ NoB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)——无依据✓ YesB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)——无依据✓ YesN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane——无依据✓ YesA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene——无依据✓ YesB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 溶剂科学参考文献（芝加哥作者-日期格式）——点击展开

11 种溶剂 · 54 条完整引用（NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS）— 见下文。

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — 周围神经病变（正己烷并非 IARC 致癌物）
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
溶解性理论（应用于相容性预测）：
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP三元组（dD, dP, dH）+ Ra公式。
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solvatochromism.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution for dD/dP/dH from SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — 250+溶剂的完整表格数据集（ε、μ、供体数、受体数）。
  8. PubChem Compound Database — CAS 81-81-2 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

完整参考文献位于页面底部的参考文献折叠面板——芝加哥格式手册第17版作者-日期格式。

⚗️ 检查反应兼容性
4 0 0
健康： 4/4
易燃性： 0/4
反应性： 0/4
根据NFPA 704 / 由H代码计算

检查Warfarin是否与另一种试剂兼容

📦 储存兼容性矩阵
酸类 碱 氧化剂 易燃 毒性 Gazy
酸类 ✓ ✗ ✗ ✗ ⚠ ✗
碱 ✗ ✓ ⚠ ⚠ ⚠ ⚠
氧化剂 ✗ ⚠ ✓ ✗ ⚠ ✗
易燃 ✗ ⚠ ✗ ✓ ⚠ ✗
毒性 ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ 可一起储存 · ⚠ 谨慎 · ✗ 禁止一起储存 · OSHA Chemical Segregation ↗

兼容性数据来源： Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 实验室计算器（8个）
稀释（C₁V₁=C₂V₂）
摩尔浓度（M=n/V）
pH缓冲液（Henderson-Hasselbalch）
Beer-Lambert（A=εcl）
质量→摩尔
浓度%→M
ppm→mg/L
温度 C↔F↔K

已验证的配方： IUPAC Gold Book ↗, DOI ↗

📊 光谱数据库
📋 实验室方案生成器

方案基于以下内容生成： GHS SDS, Aldrich Lab Guide ↗

🏷️ 标签生成器（QR码）
Warfarin• Coumafene / Zoocoumarin• IUPAC: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one• CAS: 81-81-2• 分子式: C19H16O4• 摩尔质量: 308.3 g/mol危险GHS危险说明：H360D H330 H310 H300 H372 H411P203: 使用前取得、阅读并遵循所有安全说明书。仅供实验室使用！Nonsensia Ltd124-128 City Road, EC1V 2NX London[email protected]molgod.org批号: 净含量:
🧪 溶液配制助手（Smart Prep）

输入您要制备的内容——我将生成SOP

示例如下——点击插入：
预设配方：
📚 科学文献概览 — CAS 81-81-2
⭐ 关键发现（科学文献） 20 出版物
🏆 CAS 81-81-2 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    The Hokusai-VTE Investigators (2013) · New England Journal of Medicine
    重要性： 高影响力（1876 次引用） · open access
    SCORE 15.22 药理学 引用： 1876 Open Access DOI ↗
  2. #2
    J.P. Mohr, John L.P. Thompson, Ronald M. Lazar et al. (2001) · New England Journal of Medicine
    重要性： 高影响力（1179 次引用） · open access
    SCORE 13.72 机制 引用： 1179 Open Access DOI ↗
  3. #3
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    重要性： 高影响力（1066 次引用） · open access
    SCORE 13.58 药理学 引用： 1066 Open Access DOI ↗
  4. #4
    JA Johnson, KE Caudle, Li Gong et al. (2017) · Clinical Pharmacology & Therapeutics
    重要性： 712 次引用 · open access
    SCORE 12.91 药理学 引用： 712 Open Access DOI ↗
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    SCORE 12.14 机制 引用： 993 Open Access DOI ↗
  6. #6
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  7. #7
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    重要性： 914 次引用 · open access
    SCORE 11.13 药理学 引用： 914 Open Access DOI ↗
  8. #8
    Paul M. Ridker, Samuel Z. Goldhaber, Ellie Danielson et al. (2003) · New England Journal of Medicine
    重要性： 811 次引用 · open access
    SCORE 10.98 药理学 引用： 811 Open Access DOI ↗
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  10. #10
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    重要性： 641 次引用 · open access
    SCORE 10.67 机制 引用： 641 Open Access DOI ↗
  11. #11
    Michael D. Caldwell, Tarif Awad, Julie A. Johnson et al. (2008) · Blood
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    SCORE 10.42 机制 引用： 526 Open Access DOI ↗
  12. #12
    Alexander M. M. Shepherd, D S Hewick, T. A. Moreland et al. (1977) · British Journal of Clinical Pharmacology
    重要性： 263 次引用 · open access
    SCORE 9.51 机制 引用： 263 Open Access DOI ↗
  13. #13
    Michael D. Ezekowitz, Paul Reilly, Gerhard Nehmiz et al. (2007) · The American Journal of Cardiology
    重要性： 423 次引用
    SCORE 7.88 药理学 引用： 423 DOI ↗
  14. #14
    et al. (2025) · Pharmaceuticals
    重要性： 近期（2025） · open access
    SCORE 7.15 药理学 引用： 1 Open Access DOI ↗ PubMed ↗
  15. #15
    et al. (2026) · JAMA Network Open
    重要性： 近期（2026） · open access
    SCORE 7.15 药理学 引用： 1 Open Access DOI ↗ PubMed ↗
  16. #16
    Sunil Kumar Das (2024) · Journal of General Practice and Emergency Medicine of Nepal
    重要性： 近期（2024） · open access
    SCORE 7.15 药理学 引用： 1 Open Access DOI ↗
  17. #17
    ET Akyol; MT Hekim; M Erol (2026) · Veterinární medicína
    重要性： 近期（2026） · open access
    SCORE 7.05 分析 Open Access DOI ↗ PubMed ↗
  18. #18
    et al. (2026) · ACS Omega
    重要性： 近期（2026） · open access
    SCORE 6.25 药理学 Open Access DOI ↗ PubMed ↗
  19. #19
    et al. (2026) · Healthcare
    重要性： 近期（2026） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  20. #20
    Mittal P; Sayar Z; Cohen H (2024) · Hematology. American Society of Hematology. Education Program
    重要性： 必引文献（经典） · 近期（2024） · 综述
    SCORE 4 综述 MUST-CITE DOI ↗

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warfarin (ISO) — CAS 81-81-2, Annex VI index 607-056-00-0. Below: what the regulatory file for this substance must contain and where such files usually fail.

warfarin (CAS 81-81-2) at a glance

  • Substance – warfarin
  • CAS number – 81-81-2
  • EC number – 201-377-6 [1];226-907-3 [2];226-908-9 [3]
  • CLP Annex VI index number – 607-056-00-0
  • Also known as – 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one
  • Hazard statements – H360D (may damage the unborn child); H330 (fatal if inhaled); H310 (fatal in contact with skin); H300 (fatal if swallowed); H372 (causes damage to organs through prolonged or repeated exposure); H411 (toxic to aquatic life with long lasting effects)
  • Hazard classes – Repr. 1A, Acute Tox. 1, Acute Tox. 1, Acute Tox. 2, STOT RE 1, Aquatic Chronic 2
  • Label pictograms – GHS06, GHS08, GHS09
  • Signal word – Danger
  • Concentration limits / M-factor / ATE – Repr. 1A;H360D: C ≥ 0.003%;STOT RE 1;H372: C ≥ 0.5%;STOT RE 2;H373: 0.05% ≤ C < 0.5%
  • Entry current as of – ATP09
  • CMR classification – yes, classified as carcinogenic, mutagenic or toxic for reproduction
  • Documentation issued – safety data sheet in REACH Annex II structure; working draft or signed card
  • What is supplied – a document. MolGod.org does not sell, supply or ship chemical substances.

Is warfarin (ISO) a controlled substance?

It is prescription-only in PL,US,EU,UK,CA,JP. None of this appears in the CLP classification, so a sheet built from Annex VI alone will be silent on it.

What is the EC number for warfarin (ISO)?

Alongside CAS 81-81-2, this substance carries EC number 201-377-6 [1];226-907-3 [2];226-908-9 [3] and Annex VI index 607-056-00-0. European documentation is built around the EC number as often as around the CAS: registration dossiers, the candidate list and customs systems key on it. A safety data sheet quoting only one of the two forces every downstream reader to look up the other.

How is warfarin (ISO) classified for road, sea and air transport?

Carriers and forwarders handling warfarin compare section 14 against the shipping papers before loading. Any disagreement stops the consignment at the point where correcting it is most expensive.

What is the CLP classification of warfarin (ISO)?

The harmonised classification for CAS 81-81-2 carries 6 hazard statements: H360D, H330, H310, H300, H372, H411. In plain terms this means may damage the unborn child; fatal if inhaled; fatal in contact with skin; fatal if swallowed. A harmonised entry is binding across the Union — an importer may not soften it, and a self-classification that diverges from it will not survive an enforcement check.

Which GHS pictograms apply to warfarin (ISO)?

The label for warfarin carries GHS06 (skull and crossbones), GHS08 (health hazard), GHS09 (environment), with the signal word Danger. These are not chosen by the supplier: CLP Annex VI states them for CAS 81-81-2, and the precedence rules in Annex I decide which pictogram is dropped when two would say the same thing. A label showing a different set from the register is wrong even if every hazard statement on it is correct.

Can I import warfarin (ISO) into the EU?

An import of CAS 81-81-2 is successful or unsuccessful based on whether the accompanying document matches the register entry. Among carboxylic acid esters, a common failure arises from classification carried over from a supplier outside the Union, where the same substance may be classified differently. The binding reference is index 607-056-00-0, and discrepancies occur in solvent and intermediate shipments.

Who is responsible for REACH compliance for warfarin (ISO)?

The responsibility for documentation accompanying warfarin (ISO) rests with the entity introducing it into the Union market, rather than with any external supplier. Importers share the same obligations as manufacturers, including designating a identifiable EU contact in section 1. A non-EU supplier may appoint a sole representative, but this appointment must be established prior to the movement of goods, not in response to subsequent inquiries.

Is warfarin (ISO) classified as a CMR substance?

CAS 81-81-2 is classified as a CMR substance (H360D). That status changes the obligations attached to every shipment: workplace exposure documentation, restrictions on supply to the general public, and substitution pressure from downstream users who must justify continued use. A safety data sheet for a CMR substance is read more closely than any other, because the classification itself invites scrutiny.

Identifiers that must agree

CAS 81-81-2 and index number 607-056-00-0 are not interchangeable and not decorative. The index number ties the entry to the harmonised classification; the CAS number ties it to the chemical literature. A file carrying one without the other forces every reader to reconstruct the link, and reconstruction is where errors enter.

What must the label for warfarin (ISO) contain?

The supply label for warfarin (ISO) is generated from the same classification that drives the safety data sheet: pictograms selected by precedence, one signal word derived from the highest hazard class present, and the hazard statements H360D, H330, H310… reproduced in full. Where the container is too small to carry the complete set at a legible size, there are lawful ways to handle it and unlawful ones that look identical to a non-specialist.

Other names for this substance

The same substance appears in trade and in the literature under several names: 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one. A safety data sheet has to carry the name used in the harmonised entry, but a purchase order, a customs declaration and a certificate of analysis may each use a different one. Where the names diverge, CAS 81-81-2 is the identifier that reconciles them — and a document set that relies on trade names alone will eventually be read as describing three different materials.

What concentration limits apply to warfarin (ISO)?

The harmonised entry for warfarin carries specific concentration limits: H360D: C ≥ 0,003 %; H372 (blood): C ≥ 0,5 %; H373 (blood): 0,05 % ≤ C < 0,5 %. These override the generic cut-off values, so a mixture containing warfarin is classified against these figures and not against the default thresholds.

Where is regulatory status recorded for warfarin (ISO)?

Regulatory status for warfarin changes independently of its hazard classification. A substance can keep the same hazard profile for years and acquire new obligations in section 15, which is why that section dates faster than section 2.

Why a correct sheet stops being correct

Classification under CLP moves with each Adaptation to Technical Progress. A sheet for CAS 81-81-2 written before the amendment that touched its entry keeps stating a classification the register no longer holds. Nothing in the document announces this — it reads exactly as it did on the day it was issued, which is precisely why revision dates are checked before content.

What Annex VI notes and concentration limits apply to warfarin (ISO)?

The register also records Repr. 1A;H360D: C ≥ 0.003%;STOT RE 1;H372: C ≥ 0.5%;STOT RE 2;H373: 0.05% ≤ C < 0.5% for this entry. Specific concentration limits, M-factors and acute toxicity estimates override the generic cut-off values, so a mixture calculation that ignores them will classify the mixture wrongly in both directions.

Questions about documentation for warfarin

Is warfarin a CMR substance?

Yes. The harmonised classification places it among substances classified as carcinogenic, mutagenic or toxic for reproduction, which changes workplace documentation and supply restrictions.

What hazard statements apply to CAS 81-81-2?

The harmonised entry lists H360D, H330, H310, H300. These are binding across the Union and may not be softened by a self-classification.

In which language must the sheet be supplied?

In an official language of each Member State where warfarin is placed on the market, unless that State has stated otherwise.

Can I check whether my existing sheet is still valid?

Yes. A section-by-section reading against Annex II and the current harmonised entry establishes that in one pass, and a sheet that passes is reported as passing.

MolGod.org issues documentation and does not sell, supply or ship chemical substances. CAS 81-81-2 identifies the subject of this document.

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Related products

📄 分析证书（CoA） CAS 81-81-2 无

数据库中无此产品的证书。

📚 科学参考文献（芝加哥作者-日期格式）——点击展开

批次管理与实验室认证标准——13个独立来源（ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG）。

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [链接 ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [链接 ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [链接 ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [链接 ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [链接 ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [链接 ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [链接 ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [链接 ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [链接 ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [链接 ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [链接 ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [链接 ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [链接 ↗] — Excipient-grade CoA standard for non-API ingredients
⚠️ 药物相互作用 (15)

根据临床共识来源，CAS 81-81-2 的已知药代动力学和药效学相互作用。本信息仅供教育用途 — 不能替代医生咨询。

证据等级（Hansten & Horn）
A — randomized controlled trials · B — non-randomized clinical / PK studies · C — case reports · D — theoretical/mechanism-based
  • 阿司匹林（乙酰水杨酸）
    严重EL: A
    相互作用药物 CAS： 50-78-2 · DrugBank DB00945 · PubChem 2244 · Papers: 11

    机制： 协同抑制止血功能：阿司匹林不可逆地乙酰化血小板 COX-1（TXA2 ↓），华法林阻断 VKORC1（因子 II/VII/IX/X ↓）。阿司匹林还可将华法林从白蛋白上置换下来（作用极小）。

    临床后果： 胃肠道出血、颅内出血及其他部位出血风险显著增加。

    处理措施： 除非有心脏科适应证，否则避免合用。监测 INR；考虑使用 PPI（奥美拉唑）保护胃黏膜；阿司匹林剂量 ≤ 100 mg/d。

    来源： Hansten & Horn 2024; Stockley 2021
  • 胺碘酮
    严重EL: B
    相互作用药物 CAS： 1951-25-3 · DrugBank DB01118 · PubChem 2157

    机制： 胺碘酮抑制 CYP2C9（S-华法林的主要代谢酶）以及 CYP3A4 和 CYP1A2。作用在 1–7 周内逐渐增强（胺碘酮 T1/2 很长，~ 60 天）。

    临床后果： INR ↑ 2–3×；出血风险显著增加。

    处理措施： 开始使用胺碘酮时预防性地将华法林剂量减少 30–50 %。6 周内频繁检测 INR（每周 1–2 次）。

    来源： Hansten & Horn 2024; Indiana University P450 Table
  • 氟康唑
    严重EL: B
    相互作用药物 CAS： 86386-73-4 · DrugBank DB00196 · PubChem 3365

    机制： 氟康唑强效抑制 CYP2C9（S-华法林），中度抑制 CYP3A4（R-华法林）。作用呈剂量依赖性：100 mg/d → INR ×1.5–2；400 mg/d → INR ×3–4。

    临床后果： INR 升高，严重出血风险（颅内、GI）。

    处理措施： 加用氟康唑前将华法林剂量减少 25–50 %。最初 10 天内每 2–3 天检测 INR。

    来源： Hansten & Horn 2024; Stockley 2021
  • 克拉霉素
    严重EL: B
    相互作用药物 CAS： 81103-11-9 · DrugBank DB01211 · PubChem 84029

    机制： 克拉霉素抑制 CYP3A4（R-华法林）和 CYP1A2；长期治疗时还会清除合成维生素 K2 的肠道菌群。

    临床后果： INR ↑ 2–4×；牙龈出血、血尿、GI 出血。

    处理措施： 优先选用阿奇霉素（对 CYP 影响较小）。如必须使用克拉霉素：华法林减量 25 %，每 3 天检测 INR。

    来源： Lexicomp 2024; Indiana University P450 Table
  • 维生素 K1（叶绿醌）
    严重EL: C
    相互作用药物 CAS： 84-80-0 · DrugBank DB01022 · PubChem 5284607

    机制： 维生素 K1（叶绿醌）直接绕过华法林对 VKORC1 的阻断，恢复因子 II/VII/IX/X 的合成。

    临床后果： 药效学拮抗：INR 下降，血栓形成风险。临床上用于逆转华法林过量。

    处理措施： 使用华法林的患者必须保持绿叶蔬菜摄入量稳定（~ 90–120 µg/d）。INR > 10 或出血时以维生素 K 1–10 mg PO/IV 作为解毒剂。

    来源： Hansten & Horn 2024; Stockley 2021
  • 利福平
    严重EL: B
    相互作用药物 CAS： 13292-46-1 · DrugBank DB01045 · PubChem 135398735

    机制： 利福平是 CYP2C9、CYP3A4 和 CYP1A2 最强的诱导剂（PXR）。华法林两种对映体的代谢加快 5–7 倍。

    临床后果： 5–7 天后 INR 下降；静脉血栓复发、栓塞性卒中。

    处理措施： 利福平治疗期间将华法林剂量增加 2–3×，或改用低分子肝素。每周检测 INR 2 次。

    来源： FDA 2023; Indiana University P450 Table
  • 甲氧苄啶
    严重EL: B
    相互作用药物 CAS： 738-70-5 · DrugBank DB00440 · PubChem 5578

    机制： 甲氧苄啶抑制 CYP2C9，并将华法林从血清蛋白上置换下来。磺胺甲噁唑（复方磺胺甲噁唑）进一步增强该作用。

    临床后果： INR ↑ 2–3×；GI 出血、血尿、血肿（hematomas）。

    处理措施： 避免使用复方磺胺甲噁唑；泌尿道感染优先选用呋喃妥因。如必须使用复方磺胺甲噁唑：华法林减量 30 %，3 天后检测 INR。

    来源： Hansten & Horn 2024; Lexicomp 2024
  • 5-氟尿嘧啶
    严重EL: B
    相互作用药物 CAS： 51-21-8 · DrugBank DB00544 · PubChem 3385

    机制： 5-FU 和卡培他滨抑制 CYP2C9，限制 S-华法林的代谢。作用延迟 4–6 周出现，停药后持续 1–3 个月。

    临床后果： 化疗周期末 INR ↑ 4–6×；严重出血。

    处理措施： 化疗期间改用 LMWH；如继续使用华法林 — 每周检测 INR，剂量减少 50 %。

    来源： FDA 2023; Stockley 2021
  • 甲硝唑
    严重EL: B
    相互作用药物 CAS： 443-48-1 · DrugBank DB00916 · PubChem 4173

    机制： 甲硝唑立体选择性抑制 CYP2C9（S-华法林）。此外还会清除合成维生素 K2 的肠道菌群。

    临床后果： 3–5 天内 INR ↑ 2–4×；出血。

    处理措施： 华法林剂量减少 25–35 %；联合治疗第一周内每 2–3 天检测 INR。

    来源： Hansten & Horn 2024; Stockley 2021
  • 西咪替丁
    严重EL: B
    相互作用药物 CAS： 51481-61-9 · DrugBank DB00501 · PubChem 2756

    机制： 西咪替丁非特异性抑制 CYP1A2、CYP2C9、CYP2D6、CYP3A4 — 全谱抑制剂。对华法林的作用主要经 CYP2C9。

    临床后果： INR ↑ 1.5–2×；出血风险。

    处理措施： 优先选用雷尼替丁/法莫替丁（H2）或 PPI（如泮托拉唑），作为对 CYP 无影响的替代药物。5–7 天后检测 INR。

    来源： Stockley 2021; Lexicomp 2024
  • 苯妥英
    严重EL: B
    相互作用药物 CAS： 57-41-0 · DrugBank DB00252 · PubChem 1775

    机制： 早期阶段：苯妥英将华法林从白蛋白上置换下来 + 抑制 CYP2C9 → INR ↑。后期阶段：诱导 CYP2C9 → INR ↓。苯妥英本身是 CYP2C9 底物 — 华法林会升高其浓度。

    临床后果： 双相性：出血（1–2 周）→ 随后血栓形成（3–6 周）。苯妥英中毒（眼球震颤、共济失调）。

    处理措施： 6 周内每周检测 INR 和苯妥英浓度。考虑替代药物（左乙拉西坦）。

    来源： Hansten & Horn 2024; Indiana University P450 Table
  • 卡马西平
    严重EL: B
    相互作用药物 CAS： 298-46-4 · DrugBank DB00564 · PubChem 2554

    机制： 卡马西平是 CYP3A4、CYP2C9 和 CYP1A2 的强效诱导剂（PXR/CAR）。自身诱导在 2–4 周后达到最大。

    临床后果： INR 下降 50–75 %；血栓复发。

    处理措施： 2 周后将华法林剂量增加 1.5–2×，或改用 LMWH。6 周内每周检测 INR。

    来源： FDA 2023; Stockley 2021
  • 苯巴比妥
    严重EL: B
    相互作用药物 CAS： 50-06-6 · DrugBank DB01174 · PubChem 4763

    机制： 苯巴比妥诱导 CYP2C9、CYP3A4、CYP2C19（PXR/CAR）。作用在 2–3 周内逐渐增强，停药后持续 ≥ 2 周。

    临床后果： INR ↓ 50 %；血栓形成风险。

    处理措施： 增加华法林剂量直至达到目标 INR；停用苯巴比妥后 — 4 周内逐步减少华法林剂量。

    来源： Hansten & Horn 2024; Indiana University P450 Table
  • 双嘧达莫
    严重EL: B
    相互作用药物 CAS： 58-32-2 · DrugBank DB00975 · PubChem 3108

    机制： 双嘧达莫通过升高 cAMP（PDE 抑制剂）和增强腺苷作用抑制血小板聚集。与抗凝治疗的合并效应：对止血功能的叠加性抑制。

    临床后果： 出血风险增加，尤其是 GI 出血和颅内出血。

    处理措施： 仅在有适应证时合用（机械心脏瓣膜 + 卒中）。监测 INR 及出血症状。

    来源： Lexicomp 2024; Stockley 2021
  • 对乙酰氨基酚（扑热息痛）
    中度EL: A
    相互作用药物 CAS： 103-90-2 · DrugBank DB00316 · PubChem 1983 · ChEMBL · Papers: 9

    机制： 对乙酰氨基酚累积剂量 > 2 g/d 连续 ≥ 7 天时可抑制维生素 K 循环（通过 NAPQI 及抑制 VKORC1 干扰华法林的代谢）。

    临床后果： INR 升高 1–3 个单位；出血风险显著增加。

    处理措施： 长期华法林治疗时，将对乙酰氨基酚限制在 ≤ 2 g/d。增加对乙酰氨基酚剂量后 3–5 天检查 INR。

    来源： Hansten & Horn 2024; Lexicomp 2024
参考文献（芝加哥格式）
  • Hansten, Philip D., and John R. Horn. 2024. "The Top 100 Drug Interactions: A Guide to Patient Management." H&H Publications.
  • Stockley, Ivan H., ed. 2021. "Stockley's Drug Interactions." 12th ed. Pharmaceutical Press.
  • Indiana University. 2024. "P450 Drug Interaction Table." https://drug-interactions.medicine.iu.edu/.
  • Lexicomp. 2024. "Lexicomp Drug Interactions Database." Wolters Kluwer.
  • U.S. FDA. 2023. "Drug Development and Drug Interactions Table of Substrates, Inhibitors and Inducers." https://www.fda.gov/drugs/drug-interactions-labeling/drug-development-and-drug-interactions-table-substrates-inhibitors-and-inducers.
  • Goldfrank, Lewis R., et al. 2019. "Goldfrank's Toxicologic Emergencies." 11th ed. McGraw-Hill (rozdz. Drug Interactions — synergie + antagonizmy w zatruciach mieszanych).
  • Olson, Kent R., et al. 2018. "Poisoning & Drug Overdose." 7th ed. McGraw-Hill（过量用药中相互作用的临床处理）。
  • Dollery, Colin, ed. 1999. "Therapeutic Drugs." 2nd ed. Churchill Livingstone（药代动力学层面药物相互作用的参考专著）。
  • Rosenstock, Linda, et al. 2005. "Textbook of Clinical Occupational and Environmental Medicine." 2nd ed. Elsevier Saunders (occupational + drug exposure interakcje).
  • Lippmann, Morton. 2009. "Environmental Toxicants: Human Exposures and Their Health Effects." 3rd ed. Wiley（环境暴露对 CYP3A4/CYP2D6 的调节）。
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press (in vitro screening DDI: rola P-gp, BCRP).
📜 专利（公开元数据） 无数据

目前未在Crossref/OpenAlex中找到该物质的公开专利元数据。数据将在下次缓存刷新（24小时）后自动更新。

📚 参考文献（芝加哥作者-日期格式）——点击展开
  1. et al.. (2026). "Warfarin Patient Self-Management in the US Health Care System: A Nonrandomized Clinical Trial.". https://doi.org/10.1001/jamanetworkopen.2026.2627
  2. et al.. (2026). "Warfarin-GPRP: Development and Evaluation of a Novel Warfarin-Based Peptide Conjugate for Enhanced Anticoagulant Activity.". https://doi.org/10.1021/acsomega.5c09582
  3. et al.. (2026). "A Descriptive Analysis of Potential Warfarin-NSAID Interactions in Dental Prescribing in Minas Gerais, Brazil, 2011-2021.". https://doi.org/10.3390/healthcare14101326
  4. (2026). "Warfarin-Induced Developmental Toxicity: Insights into Embryogenesis, Teratogenicity, and Molecular Pathways". https://doi.org/10.20944/preprints202606.1173.v1
  5. (2026). "A reproducible rat model for warfarin studies: Prothrombin time assessment with minimal blood using the CoaguChek XS and determination of an effective warfarin dosage.". https://doi.org/10.17221/4/2026-vetmed
  6. et al.. (2026). "Pooled estimate of anticoagulation control with warfarin therapy among adult patients in Ethiopia: a systematic review and meta-analysis.". https://doi.org/10.1186/s12959-026-00865-6
  7. (2026). "Factors Affecting the Time in Therapeutic Range of Warfarin Anticoagulation Therapy in Patients with Atrial Fibrillation.". https://doi.org/10.1177/10760296251414128
  8. et al.. (2026). "Causal Effects of Atrial Fibrillation and Warfarin Use on Osteoporosis Risk: A Two-Sample Mendelian Randomization Analysis.". https://doi.org/10.1155/ijog/7863262
  9. (2026). "Treatment Stability of Warfarin and Acenocoumarol in Patients With Mechanical Heart Valves and Atrial Fibrillation: A One-Year Cohort Study.". https://doi.org/10.5644/ama2006-124.497
  10. et al.. (2026). "Development of a Clinical Decision Support Chatbot to Improve Access to Dental Clinical Practice Guidelines for Warfarin-Treated Patients.". https://doi.org/10.3233/shti260895
  11. et al.. (2026). "Narrative Review of Management Strategies and Risk Mitigation for Gastrointestinal Bleeding in Atrial Fibrillation Patients Receiving Warfarin.". https://doi.org/10.1177/10760296251410932
  12. et al.. (2026). "Persimmon-induced excessive anticoagulation in a patient with mechanical heart valves receiving warfarin therapy: A case report.". https://doi.org/10.1097/md.0000000000047861
  13. et al.. (2026). "Warfarin-Durian interaction: A case study bridging clinical outcomes and metabolic profiling through metabolomics.". https://doi.org/10.1016/j.toxrep.2026.102232
  14. Shota Torii, Tomoya Narita, Aya Torii-Goto et al.. (2026). "Prolongation of prothrombin time-international normalized ratio by concomitant use of warfarin and combination therapy with lenvatinib and pembrolizumab in a patient with renal cell carcinoma on dialysis: a case report". Journal of Pharmaceutical Health Care and Sciences. https://doi.org/10.1186/s40780-026-00598-8
  15. Pitchapong Kositchaiwat, Ubonwan Sapoo, Nutthada Areepium et al.. (2026). "Factors Associated With Time in Therapeutic Range Among Thai Patients with Non-valvular Atrial Fibrillation Taking Warfarin: Development of AHfHDP Score". Clinical and Applied Thrombosis/Hemostasis. https://doi.org/10.1177/10760296261480894
  16. et al.. (2025). "Machine Learning for Warfarin Therapy: A Systematic Review.". https://doi.org/10.3390/ph18101544
  17. (2025). "Rebound warfarin toxicity presenting with spontaneous hemopericardium in cardiac tamponade: a case report.". https://doi.org/10.1186/s12245-025-01037-5
  18. (2025). "Warfarin-Linezolid Interaction: A Case of Severe Coagulopathy.". https://doi.org/10.1155/crdi/5132611
  19. Sunil Kumar Das. (2024). "Knowledge of warfarin among patients on warfarin therapy, using anticoagulant knowledge assessment tool, in Patan Hospital". Journal of General Practice and Emergency Medicine of Nepal. https://doi.org/10.59284/jgpeman291
  20. Dalia Ibrahim, Sohair Albakari, Mohamed Abdelbasit et al.. (2024). "Assessment of Quality of Life, Anxiety, And Depression Via WHOQOL-BREF, And HADS Among Egyptian Patients on Warfarin Therapy: A Cross-Sectional Study.". Zagazig University Medical Journal. https://doi.org/10.21608/zumj.2024.279308.3309
  21. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  22. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  23. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  24. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  25. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  26. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  27. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  28. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
  29. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  30. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  31. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  32. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/81-81-2?status=active&limit=10

📊 X射线衍射（PXRD） 低质量 30%

81-81-2的晶体学数据已与COD验证（0个衍射峰）。以下2θ值可在实验室中通过PXRD鉴定多晶型。

晶系 空间群 晶胞参数（Å） 密度（g/cm³） R
monoclinic P 1 21/c 1 a=4.998 b=19.001 c=18.726 α=90.00° β=96.28° γ=90.00° 1.444 (calculated) 0.0982
科学参考文献 (芝加哥作者-日期格式)
  1. International Centre for Diffraction Data. 2024. PDF-4+ 2024. Newtown Square, PA: ICDD. 🔓
  2. Allen, Frank H. 2002. "The Cambridge Structural Database: a quarter of a million crystal structures and rising." Acta Crystallographica B 58 (3): 380–388. https://doi.org/10.1107/S0108768102003890
  3. Grazulis, Saulius, Adriana Merkys, Antanas Vaitkus, and Daniel Chateigner. 2012. "Computing stoichiometric molecular composition from crystal structures." Journal of Applied Crystallography 45 (6): 1241–1248. https://doi.org/10.1107/S0021889812042185 开放获取
  4. Cullity, B. D., and Stuart R. Stock. 2001. Elements of X-Ray Diffraction. 3rd ed. Upper Saddle River, NJ: Prentice Hall.
  5. Jenkins, Ron, and Robert L. Snyder. 1996. Introduction to X-Ray Powder Diffractometry. New York: Wiley-Interscience. https://doi.org/10.1002/9781118520949
  6. Giacovazzo, Carmelo, Hugo L. Monaco, Giuseppe Artioli, Davide Viterbo, Marco Milanesio, Gastone Gilli, Paola Gilli, Giuseppe Zanotti, Giampiero Ferraris, and Mario Catti. 2011. Fundamentals of Crystallography. 3rd ed. Oxford: Oxford University Press.
  7. Dinnebier, Robert E., and Simon J. L. Billinge, eds. 2008. Powder Diffraction: Theory and Practice. Cambridge: Royal Society of Chemistry. https://doi.org/10.1039/9781847558237
  8. United States Pharmacopeia. 2024. "Chapter <941> Characterization of Crystalline and Partially Crystalline Solids by X-Ray Powder Diffraction (XRPD)." USP-NF. Rockville, MD: USP. 🔓
常见问题解答——关于PXRD
What does I/I₀ (relative intensity) mean?
I/I₀ is the intensity of a peak expressed as a percentage of the intensity of the strongest peak (I₀=100). Intensity depends on the number of atoms in the plane, their type (atomic factor) and thermal scattering. For identifying a polymorphic form it is the SET of peaks that matters — not individual values.
What is Rietveld refinement and when is it used?
Rietveld refinement (Hugo Rietveld, 1969) is a method of fitting the whole PXRD pattern to a structural model by least squares. It makes it possible to determine lattice parameters, atomic positions and the percentage phase composition of a mixture. It is used when you need more than identification — for example to quantify polymorphs or to refine a structure from powder data.
How are polymorphic forms of a compound distinguished by PXRD?
Different polymorphic forms have different unit cell parameters, and therefore different 2θ peak positions. Just 3–5 characteristic peaks are enough to identify a form unambiguously. For example, aspirin Form I has a strong peak at 15.52°, Form II at 10.36°. The method is used as standard in the pharmaceutical industry (USP <941>, PhEur 2.9.33).
How is a PXRD pattern calculated from a CIF file without access to ICDD?
The pymatgen library (Python) offers XRDCalculator, which simulates a PXRD pattern from a CIF structural model: from the structure to the pattern through the structure factors F(hkl). Alternatively: VESTA (GUI), Mercury (CCDC), PowderCell. Calculated patterns are accurate for the model but may differ from experimental ones (preferred orientation effects, crystallite size, strain).
数据来自PubChem来源： PubChem (NIH) · ChEMBL
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📚 参考文献（综合书目，芝加哥作者-日期格式） 78 条目

以上折叠面板中针对CAS号81-81-2引用的所有科学来源。格式： 《芝加哥格式手册》第17版，作者-日期系统.

🗄️ 科学数据库

  1. NIST. n.d. NIST Chemistry WebBook: CAS 81-81-2. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=81-81-2.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 81-81-2. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 81-81-2. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=81-81-2.
  5. ECHA. n.d. C&L Inventory and REACH Registration: CAS 81-81-2. Helsinki: European Chemicals Agency. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

📐 标准/指南

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 书籍

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 科学文章（同行评审）

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

🌐 网站

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
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COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Warfarin (CAS 81-81-2), C19H16O4 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL preview下载图片

MG_834-796-691-63 · engraved · 517,392 △ · 25 MB · SHA-256 57702c825f7119fa

下载 3D 模型 · ENGRAVED · C H O

Warfarin (CAS 81-81-2), C19H16O4 - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG_834-796-691-63 · normal · 16,416 △ · 802 KB · SHA-256 5b5942c35d365544

下载 3D 模型

模型
Warfarin · 81-81-2
InChIKey
PJVWKTKQMONHTI-UHFFFAOYSA-N
许可协议
CC BY-SA 4.0 International
署名
MolGod Scientific — Warfarin (CAS 81-81-2)
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Warfarin (CAS 81-81-2) →
MolGod 分子记录
Warfarin →
源数据
PubChem CID 54678486 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 97d4498f28a7 · 生成于 2026-10-04
SHA-256 (STL)
5b5942c35d36554456fb59f4c00a89be8008a241e45d2f4580d7f116219003ca
MD5 (STL)
4c89a605c3897a17aceba9b9e6b71b2f
MolGod Identification Number
MG_834-796-691-63
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MolGod Scientific 球棍模型网格
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