Ethylbenzene — 标签 CAS 100-41-4

ethylbenzene (CAS 100-41-4) — Safety Data Sheet

IARC第2B组 — 可能对人类致癌
CAS: 100-41-4 | IARC来源

We already hold the harmonised entry for this substance.

  • CAS: 100-41-4
  • 附件 VI 索引号: 601-023-00-4
  • 4 hazard classes: Flam. Liq. 2, Acute Tox. 4 *, Asp. Tox. 1, STOT RE 2
  • 危险说明: H225, H332, H304, H373 (hearing organs)

We have not issued a safety data sheet for it yet.

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🧬 3D分子可视化器
正在加载分子...
3D模型Ethylbenzene，CAS 100-41-4，分子式C8H10, 摩尔质量 106.16 g/mol

模型视图

  • Ethylbenzene (CAS 100-41-4) – 3D球棍模型, MolGod Viewer
    3D球棍模型
  • Ethylbenzene (CAS 100-41-4) – 3D骨架模型, MolGod Viewer
    3D骨架模型
  • 3D空间填充模型 – 旋转动画
  • Ethylbenzene (CAS 100-41-4) – 二维结构, MolGod Viewer
    二维结构

© 2026 MolGod.org。保留所有权利。 · 图片版权

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。

🖨️ 3D 打印模型与许可
Ethylbenzene (CAS 100-41-4), C8H10 - 3D ball-and-stick molecular model, engraved element symbols (C H), MolGod STL preview下载图片

MG_553-016-871-43 · engraved · 218,500 △ · 10 MB · SHA-256 17b45c7fc46c0d23

下载 3D 模型: Ethylbenzene, C8H10, CAS 100-41-4 · ENGRAVED (C, H) · 10 MB

Ethylbenzene (CAS 100-41-4), C8H10 - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG_553-016-871-43 · normal · 7,776 △ · 380 KB · SHA-256 d41f086b281cbfda

下载 3D 模型: Ethylbenzene, C8H10, CAS 100-41-4 · NORMAL · 380 KB

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📊 物理化学数据 — CAS 100-41-4
📊 物理化学性质

快速参考

化学式： C8H10
分子量： 106.16 g/mol
CAS号： 100-41-4
外观： 无色液体
气味： 芳香气味
🔬 高级属性

化学标识符

SMILES: CCC1=CC=CC=C1

最后更新： 2026-09-04

化学概述: Ethylbenzene
分子式C8H10[1]
分子量106.16 g/mol[1]
熔点-95 °C[1][2]
沸点136.2 °C[1][2]
密度0.9 g/cm³
LogP（亲脂性）3.1[1]
IUPAC名称ethylbenzene[1]
SMILESCCC1=CC=CC=C1[1]
InChIKeyYNQLUTRBYVCPMQ-UHFFFAOYSA-N[1]

同义词: ETHYLBENZENE · 100-41-4 · Phenylethane · Ethylbenzol · Benzene, ethyl-

数据来源： PubChem (NLM/NIH)
最后更新： 2026-10-11

📚 科学参考文献（芝加哥作者-日期格式） (2 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
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ applies to: 熔点 · 沸点

科学研究

[1]Europe PMC2026
Associations between ambient exposure to styrene, benzene, toluene, ethylbenzene, and xylenes and hospitalizations in the US Gulf region.
et al.. (2026). "Associations between ambient exposure to styrene, benzene, toluene, ethylbenzene, and xylenes and hospitalizations in the US Gulf region.". https://doi.org/10.1016/j.envres.2026.12421
查看完整研究 ↗
[2]Europe PMC2025
Highly Selective Adsorption of Para-Xylene, Ethylbenzene, and Explicit Exclusion of Ortho-Xylene from Xylene Isomers Using a Pillar-Layered MOF…
et al.. (2025). "Highly Selective Adsorption of Para-Xylene, Ethylbenzene, and Explicit Exclusion of Ortho-Xylene from Xylene Isomers Using a Pillar-Layered MOF with Tuned Pore Channels.". https://doi
查看完整研究 ↗
[3]Europe PMC2025
Oil spill cleanup related exposures to benzene, toluene, ethylbenzene, xylenes, and n-hexane and incident diabetes mellitus.
et al.. (2025). "Oil spill cleanup related exposures to benzene, toluene, ethylbenzene, xylenes, and n-hexane and incident diabetes mellitus.". https://doi.org/10.1016/j.envres.2025.121487
查看完整研究 ↗
[4]Europe PMC2025
Chemobiological synthesis of benzene, toluene, ethylbenzene, and xylene from glucose or glycerol.
et al.. (2025). "Chemobiological synthesis of benzene, toluene, ethylbenzene, and xylene from glucose or glycerol.". https://doi.org/10.1073/pnas.2509568122
查看完整研究 ↗
[5]Europe PMC2025
Toxicological Response of the BEAS-2B Cell After Acute Exposure at the Air-Liquid Interface to Ethylbenzene and m-Xylene Alone…
et al.. (2025). "Toxicological Response of the BEAS-2B Cell After Acute Exposure at the Air-Liquid Interface to Ethylbenzene and m-Xylene Alone and in Binary Mixtures.". https://doi.org/10.1002/jat.48
查看完整研究 ↗
[6]Europe PMC2025
Hypothesis-driven weight of evidence evaluation indicates ethylbenzene lacks endocrine disruption potential by EATS pathways.
(2025). "Hypothesis-driven weight of evidence evaluation indicates ethylbenzene lacks endocrine disruption potential by EATS pathways.". https://doi.org/10.17179/excli2024-7822
查看完整研究 ↗
[7]Core2023
Ethylbenzene – Addendum: evaluation of a pregnancy risk group for the BAT value
Drexler, H, Schriever-Schwemmer, G, Hartwig, A et al.. (2023). "Ethylbenzene – Addendum: evaluation of a pregnancy risk group for the BAT value". German Medical Science. https://doi.org/10.34865/bb100
查看完整研究 ↗
[8]OpenAlex2023
Health risk assessment of BTEX compounds (benzene, toluene, ethylbenzene and xylene) in different indoor air using Monte Carlo…
Hossein Kamani, Marzieh Baniasadi, Hossein Abdipour et al.. (2023). "Health risk assessment of BTEX compounds (benzene, toluene, ethylbenzene and xylene) in different indoor air using Monte Carlo simu
查看完整研究 ↗
📚 科学参考文献（芝加哥作者-日期格式） 19 refs · 3 baz

MOLECULE 按CAS号参考文献（实时来自13+数据库）

来源： db:Europe PMC (6) · db:core (5) · db:openalex (8)

  1. db:Europe PMC et al.. (2026). "Associations between ambient exposure to styrene, benzene, toluene, ethylbenzene, and xylenes and hospitalizations in the US Gulf region.". https://doi.org/10.1016/j.envres.2026.124217 →
  2. db:Europe PMC et al.. (2025). "Highly Selective Adsorption of Para-Xylene, Ethylbenzene, and Explicit Exclusion of Ortho-Xylene from Xylene Isomers Using a Pillar-Layered MOF with Tuned Pore Channels.". https://doi.org/10.1002/anie.202512244 →
  3. db:Europe PMC et al.. (2025). "Oil spill cleanup related exposures to benzene, toluene, ethylbenzene, xylenes, and n-hexane and incident diabetes mellitus.". https://doi.org/10.1016/j.envres.2025.121487 →
  4. db:Europe PMC et al.. (2025). "Chemobiological synthesis of benzene, toluene, ethylbenzene, and xylene from glucose or glycerol.". https://doi.org/10.1073/pnas.2509568122 →
  5. db:Europe PMC et al.. (2025). "Toxicological Response of the BEAS-2B Cell After Acute Exposure at the Air-Liquid Interface to Ethylbenzene and m-Xylene Alone and in Binary Mixtures.". https://doi.org/10.1002/jat.4806 →
  6. db:Europe PMC (2025). "Hypothesis-driven weight of evidence evaluation indicates ethylbenzene lacks endocrine disruption potential by EATS pathways.". https://doi.org/10.17179/excli2024-7822 →
  7. db:core Drexler, H, Schriever-Schwemmer, G, Hartwig, A et al.. (2023). "Ethylbenzene – Addendum: evaluation of a pregnancy risk group for the BAT value". German Medical Science. https://doi.org/10.34865/bb10041e8_1ad →
  8. db:openalex Hossein Kamani, Marzieh Baniasadi, Hossein Abdipour et al.. (2023). "Health risk assessment of BTEX compounds (benzene, toluene, ethylbenzene and xylene) in different indoor air using Monte Carlo simulation in zahedan city, Iran". Heliyon. https://doi.org/10.1016/j.heliyon.2023.e20294 →
  9. db:core Chemical Insights Research Institute (20410063). (2021). "Ethylbenzene — A Common Air Pollutant". https://doi.org/10.60752/102376.28036853.v1 →
  10. db:openalex Zhishan Luo, Qiang Wan, Zhiyang Yu et al.. (2021). "Photo-fluorination of nanodiamonds catalyzing oxidative dehydrogenation reaction of ethylbenzene". Nature Communications. https://doi.org/10.1038/s41467-021-26891-8 →
  11. db:openalex Lisa Sweeney, Janet E. Kester, Christopher R. Kirman et al.. (2015). "Risk assessments for chronic exposure of children and prospective parents to ethylbenzene (CAS No. 100-41-4)". Critical Reviews in Toxicology. https://doi.org/10.3109/10408444.2015.1046157 →
  12. db:core Michael L. Gargas (805100), Marcy I. Banton (805098), Janet E. Kester (805095) et al.. (2015). "Risk assessments for chronic exposure of children and prospective parents to ethylbenzene (CAS No. 100-41-4)". https://doi.org/10.6084/m9.figshare.1568198.v2 →
  13. db:openalex Mei Mei Peng, Ung Jin Jeon, Mani Ganesh et al.. (2014). "Oxidation of Ethylbenzene Using Nickel Oxide Supported Metal Organic Framework Catalyst". Bulletin of the Korean Chemical Society. https://doi.org/10.5012/bkcs.2014.35.11.3213 →
  14. db:openalex Won‐Jae Lee, Gilbert F. Froment. (2008). "Ethylbenzene Dehydrogenation into Styrene: Kinetic Modeling and Reactor Simulation". Industrial & Engineering Chemistry Research. https://doi.org/10.1021/ie071098u →
  15. db:openalex David Raju Burri. (2007). "Dehydrogenation of Ethylbenzene to Styrene with CO2over TiO2-ZrO2Bifunctional Catalyst". Bulletin of the Korean Chemical Society. https://doi.org/10.5012/bkcs.2007.28.1.053 →
  16. db:core Cadot, R., Bourges-Abella, Nathalie, Gallissot, Frédéric et al.. (2006). "Developmental toxicity of combined ethylbenzene and methylethylketone administered by inhalation to rats". Elsevier. https://doi.org/10.1016/j.fct.2006.02.006 →
  17. db:openalex Olaf Kniemeyer, Thomas Fischer, Heinz Wilkes et al.. (2003). "Anaerobic Degradation of Ethylbenzene by a New Type of Marine Sulfate-Reducing Bacterium". Applied and Environmental Microbiology. https://doi.org/10.1128/aem.69.2.760-768.2003 →
  18. db:openalex P J Chan. (1992). "NTP technical report on the toxicity studies of Ethylbenzene (Cas No. 100-41-4) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).". PubMed.
  19. db:core (0). "ToxGuide for ethylbenzene : C8H10 : CAS# 100-41-4".
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
100-41-4
分子式
C8H10
摩尔质量
106.16 g/mol
IUPAC名称 (EN)
ethylbenzene
SMILES
CCC1=CC=CC=C1
InChIKey
YNQLUTRBYVCPMQ-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.

Lisa Sweeney, Janet E. Kester, Christopher R. Kirman et al. · (2015) · Critical Reviews in Toxicology
Michael L. Gargas (805100), Marcy I. Banton (805098), Janet E. Kester (805095) et al. · (2015)
Drexler, H, Schriever-Schwemmer, G, Hartwig, A et al. · (2023) · German Medical Science
Chemical Insights Research Institute (20410063) · (2021)
筛选：
排序：
📈 出版时间线
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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
Temp. wrzenia
136.2
Temp. topnienia
-94.2
Density
0.87

Source: PubChem, NIST WebBook. Last updated: 2026-09-04

🔍 外部标识符
13 / 16个ID系统81%
数据库标识符操作
CAS Registry Number100-41-4打开 →
PubChem CID7500[1]打开 →
InChIKeyYNQLUTRBYVCPMQ-UHFFFAOYSA-N[1]打开 →
InChIInChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3[1]
SMILESCCC1=CC=CC=C1[1]
EC Number202-849-4[2]打开 →
ChEMBLCHEMBL371561[3]打开 →
KEGG CompoundC07111打开 →
HMDBHMDB0059905打开 →
ChemSpider7219[4]打开 →
UNII (FDA)L5I45M5G0O打开 →
NSC Number (NCI)406903打开 →
WikiData QIDQ409184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） (4 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ applies to: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ applies to: ChEMBL
  4. 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 (2)

  1. ★★★★★ Curated literature 💰 付费墙（可能） ✓ 已验证 Qin Z; Zhou Y; Li Z et al.. 2024. "Production of Biobased Ethylbenzene by Cascade Biocatalysis with an Engineered Photodecarboxylase." Angewandte Chemie (International ed. in English). 链接 [访问日期: 2026-11-09]
  2. ★★☆☆☆ Crossref 🔓 开放 ❓ 未验证 Anonymous. "Ethylbenzene.". https://doi.org/10.31003/uspnf_r1375_01_01. 链接 [访问日期: 2026-09-04]
📡 光谱学 — CAS 100-41-4
📊 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
参数值单位
分子式C8H10
摩尔质量106.16g/mol
精确质量106.078250319Da
单同位素质量106.078250319Da
拓扑极性表面积（TPSA）0Ų
XLogP33.1000
复杂度指数51.1
氢键供体0
氢键受体0
可旋转键1
重原子8
立体中心（原子）0
立体中心（键）0
3D 体积93ų
3D 构象数1
构象模型 RMSD0.4000Å
有效 3D 旋转键1
氢键受体（3D）0
氢键供体（3D）0
环（3D）1
疏水中心（3D）1
立体四极3D（X/Y/Z）3.35 / 1.35 / 0.75Ų

来源： PubChem计算属性，CID 7500

❓ 常见问题 (8)
What is Ethylbenzene?
Ethylbenzene (CAS 100-41-4) is a chemical compound with the molecular formula C8H10 and a molecular weight of 106.16 g/mol. The chemical data comes from PubChem (National Institutes of Health, USA).
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What is the CAS number of Ethylbenzene?
The CAS number for Ethylbenzene is 100-41-4. 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 Ethylbenzene?
The molecular formula of Ethylbenzene is C8H10. Its molecular weight is 106.16 g/mol.
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What is the melting point of Ethylbenzene?
The melting point of Ethylbenzene is -94.2.
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What is the boiling point of Ethylbenzene?
The boiling point of Ethylbenzene is 136.2.
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What is the density of Ethylbenzene?
The density of Ethylbenzene is 0.87.
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Is Ethylbenzene hazardous?
Ethylbenzene has a harmonised EU classification (CLP Regulation, Annex VI, index no. 601-023-00-4): H225, H332, H304, H373. Read the safety data sheet before use and follow the handling precautions it states.
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How should Ethylbenzene be stored?
Ethylbenzene 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: 7500

🔄 浓度单位转换器 实时

输入Ethylbenzene浓度（任意单位），其余将自动计算。

分子量： 106.16 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.811e2008
    → 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

分子描述符

参数值单位
XLogP3（亲脂性）3.10
亲脂性（偏好有机相）
拓扑极性表面积（TPSA）0.00Ų
极性低，易穿透血脑屏障
复杂度指数51.1
形式电荷0
中性分子

Lipinski五规则

标准值规则状态
摩尔质量106.16 g/mol<= 500✓
XLogP33.10<= 5✓
氢键供体0<= 5✓
氢键受体0<= 10✓

该化合物满足Lipinski规则——可能具有良好的口服生物利用度。

3D 药效团特征

参数值单位
氢键受体（3D）0
氢键供体（3D）0
环（3D）1
疏水中心（3D）1
阴离子中心（3D）0
阳离子中心（3D）0

形状与体积

参数值单位
3D 体积93.00ų
可旋转键1
重原子8

TPSA 解读和 Lipinski 规则是针对小分子口服药物的经验规则（Lipinski 1997、Veber 2002、Kelder 1999），并非对该物质吸收或毒性的评估——安全数据见安全数据表。

来源： PubChem计算属性，CID 7500

🛡️ 安全 — CAS 100-41-4
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)
GHS02 — 易燃
GHS02 易燃
GHS07 — 刺激性/有害
GHS07 刺激性/有害
GHS08 — 健康危害
GHS08 健康危害

🚨 危险说明（H）

  • H225 — 高度易燃液体和蒸气
  • H332 — 吸入有害
  • H304 — 吞咽并进入呼吸道可能致命
  • H373 — 长期或反复接触可能对器官造成伤害(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)

🛡 防范说明（P）

  • P210 — 远离热源、热表面、火花、明火和其他点火源。禁止吸烟。
  • P233 — 保持容器密闭。
  • P240 — 货箱和装载设备接地并等势联接。
  • P260 — 不要吸入粉尘/烟/气体/气雾/蒸气/喷雾。
  • P271 — 只能在室外或充分通风的情况下使用。
  • P280 — 戴防护手套/穿防护服/戴防护眼罩/戴防护面具/戴听力保护装置……
  • P301+P310 — 如误吞咽：: 立即呼叫中毒急救中心/医生/……
  • P303+P361+P353 — 如皮肤(或头发)沾染：: 立即脱掉所有沾染的衣服。; 用水清洗患处【或淋浴】
  • P304+P340 — 如误吸入：: 将人转移到空气新鲜处，保持呼吸舒适体位。
  • P312 — 如感觉不适，呼叫中毒急救中心/医生/……
  • P314 — 如感觉不适，须求医/就诊。
  • P331 — 不得诱导呕吐。
  • P370+P378 — 如起火：: 使用……灭火。
  • P403+P235 — 存放于通风良好处。: 保持低温。
  • P501 — 处置内装物/容器……

✓ 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：601-023-00-4。

参考文献（芝加哥格式）： European Chemicals Agency. "ethylbenzene, Index No. 601-023-00-4." 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.

⚠ IARC — 组 2B: 可能对人类致癌. (IARC/WHO对致癌性证据的独立评估 — 补充上述CLP分类。)
参考文献（芝加哥格式）： IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 100-41-4. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.
来自本地MOL-GOD列表（快照）的分类 — 未与当前IARC列表核实。 验证

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： 100-41-4 · 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

Prekliniczny

I期
II期
III期
已批准

临床前——无人体研究数据。

ChEMBL CHEMBL371561 ↗

🚚 运输分类（ADR / IATA / IMDG）

UN 1175 — 请在 ADR 2025（表 A）中核实运输类别。数据表第 14 部分给出了 UN 编号，但没有经确认的 ADR 类别。

来源: Karta SDS sek.14 (UN bez potwierdzonej klasy)

来源： ADR 2025 ↗ · IATA DGR ↗ · IMDG Code ↗

📅 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
Ethylbenzene
分子式
C8H10
logP (XLogP3)
3.10
摩尔质量（g/mol）
106.16
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)0.169 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 100-41-4 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
2 3 0
健康： 2/4
易燃性： 3/4
反应性： 0/4
根据NFPA 704 / 由H代码计算

检查Ethylbenzene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 ↗

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Ethylbenzene• Phenylethane / Ethylbenzol• IUPAC: ethylbenzene• CAS: 100-41-4• EC: 202-849-4• 分子式: C8H10• 摩尔质量: 106.16 g/mol危险GHS危险说明：H225 H332 H304 H373P301+P310 P303+P361+P353 P304+P340 P370+P378 P312 P314 P331 P280P501 P403+P235 P210 P233 P240 P260 P271仅供实验室使用！Nonsensia Ltd124-128 City Road, EC1V 2NX Londonpure@molgod.orgmolgod.org批号: 净含量:
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📚 科学文献概览 — CAS 100-41-4
⭐ 关键发现（科学文献） 20 出版物
🏆 CAS 100-41-4 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    Hossein Kamani, Marzieh Baniasadi, Hossein Abdipour et al. (2023) · Heliyon
    重要性： 105 次引用 · 近期（2023） · open access
    SCORE 12.23 机制 引用： 105 Open Access DOI ↗
  2. #2
    Zhishan Luo, Qiang Wan, Zhiyang Yu et al. (2021) · Nature Communications
    重要性： Open access
    SCORE 10.42 机制 引用： 41 Open Access DOI ↗
  3. #3
    Mei Mei Peng, Ung Jin Jeon, Mani Ganesh et al. (2014) · Bulletin of the Korean Chemical Society
    重要性： Open access
    SCORE 9.84 机制 引用： 72 Open Access DOI ↗
  4. #4
    Olaf Kniemeyer, Thomas Fischer, Heinz Wilkes et al. (2003) · Applied and Environmental Microbiology
    重要性： 200 次引用 · open access
    SCORE 9.16 机制 引用： 200 Open Access DOI ↗
  5. #5
    et al. (2025)
    重要性： 近期（2025） · open access
    SCORE 8.96 机制 引用： 7 Open Access DOI ↗ PubMed ↗
  6. #6
    et al. (2025)
    重要性： 近期（2025） · open access
    SCORE 8.75 机制 引用： 1 Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2025)
    重要性： 近期（2025） · open access
    SCORE 8.06 机制 引用： 3 Open Access DOI ↗ PubMed ↗
  8. #8
    Won‐Jae Lee, Gilbert F. Froment (2008) · Industrial & Engineering Chemistry Research
    重要性： Open access
    SCORE 7.69 机制 引用： 64 Open Access DOI ↗
  9. #9
    Lisa Sweeney, Janet E. Kester, Christopher R. Kirman et al. (2015) · Critical Reviews in Toxicology
    重要性： Open access
    SCORE 7.52 机制 引用： 17 Open Access DOI ↗
  10. #10
    et al. (2025)
    重要性： 近期（2025） · open access
    SCORE 7.15 药理学 引用： 1 Open Access DOI ↗ PubMed ↗
  11. #11
    (2025)
    重要性： 近期（2025） · open access
    SCORE 7.15 机制 引用： 1 Open Access DOI ↗ PubMed ↗
  12. #12
    et al. (2026)
    重要性： 近期（2026） · open access
    SCORE 7.15 机制 引用： 1 Open Access DOI ↗ PubMed ↗
  13. #13
    David Raju Burri (2007) · Bulletin of the Korean Chemical Society
    重要性： Open access
    SCORE 6.88 机制 引用： 34 Open Access DOI ↗
  14. #14
    Drexler, H, Schriever-Schwemmer, G, Hartwig, A et al. (2023) · German Medical Science
    重要性： 近期（2023） · open access
    SCORE 6.15 机制 Open Access DOI ↗
  15. #15
    Cadot, R., Bourges-Abella, Nathalie, Gallissot, Frédéric et al. (2006) · Elsevier
    重要性： Open access
    SCORE 5.78 药理学 引用： 14 Open Access DOI ↗
  16. #16
    Qin Z; Zhou Y; Li Z et al. (2024) · Angewandte Chemie (International ed. in English)
    重要性： 必引文献（经典） · 近期（2024）
    SCORE 4.8 工业 MUST-CITE DOI ↗
  17. #17
    NTP Toxicology and Carcinogenesis Studies of Ethylbenzene (CAS No. 100-41-4) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).
    (1999) · PubMed
    重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。
    SCORE 3.61 机制 引用： 15
  18. #18
    Chemical Insights Research Institute (20410063) (2021)
    重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。
    SCORE 3.3 机制 DOI ↗
  19. #19
    NTP technical report on the toxicity studies of Ethylbenzene (Cas No. 100-41-4) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).
    P J Chan (1992) · PubMed
    重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。
    SCORE 3.12 药理学 引用： 10
  20. #20
    Michael L. Gargas (805100), Marcy I. Banton (805098), Janet E. Kester (805095) et al. (2015)
    重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。
    SCORE 1.5 机制 DOI ↗

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📄 分析证书（CoA） CAS 100-41-4 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
📜 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). "Associations between ambient exposure to styrene, benzene, toluene, ethylbenzene, and xylenes and hospitalizations in the US Gulf region.". https://doi.org/10.1016/j.envres.2026.124217
  2. et al.. (2025). "Highly Selective Adsorption of Para-Xylene, Ethylbenzene, and Explicit Exclusion of Ortho-Xylene from Xylene Isomers Using a Pillar-Layered MOF with Tuned Pore Channels.". https://doi.org/10.1002/anie.202512244
  3. et al.. (2025). "Oil spill cleanup related exposures to benzene, toluene, ethylbenzene, xylenes, and n-hexane and incident diabetes mellitus.". https://doi.org/10.1016/j.envres.2025.121487
  4. et al.. (2025). "Chemobiological synthesis of benzene, toluene, ethylbenzene, and xylene from glucose or glycerol.". https://doi.org/10.1073/pnas.2509568122
  5. et al.. (2025). "Toxicological Response of the BEAS-2B Cell After Acute Exposure at the Air-Liquid Interface to Ethylbenzene and m-Xylene Alone and in Binary Mixtures.". https://doi.org/10.1002/jat.4806
  6. (2025). "Hypothesis-driven weight of evidence evaluation indicates ethylbenzene lacks endocrine disruption potential by EATS pathways.". https://doi.org/10.17179/excli2024-7822
  7. Drexler, H, Schriever-Schwemmer, G, Hartwig, A et al.. (2023). "Ethylbenzene – Addendum: evaluation of a pregnancy risk group for the BAT value". German Medical Science. https://doi.org/10.34865/bb10041e8_1ad
  8. Hossein Kamani, Marzieh Baniasadi, Hossein Abdipour et al.. (2023). "Health risk assessment of BTEX compounds (benzene, toluene, ethylbenzene and xylene) in different indoor air using Monte Carlo simulation in zahedan city, Iran". Heliyon. https://doi.org/10.1016/j.heliyon.2023.e20294
  9. Chemical Insights Research Institute (20410063). (2021). "Ethylbenzene — A Common Air Pollutant". https://doi.org/10.60752/102376.28036853.v1
  10. Zhishan Luo, Qiang Wan, Zhiyang Yu et al.. (2021). "Photo-fluorination of nanodiamonds catalyzing oxidative dehydrogenation reaction of ethylbenzene". Nature Communications. https://doi.org/10.1038/s41467-021-26891-8
  11. Lisa Sweeney, Janet E. Kester, Christopher R. Kirman et al.. (2015). "Risk assessments for chronic exposure of children and prospective parents to ethylbenzene (CAS No. 100-41-4)". Critical Reviews in Toxicology. https://doi.org/10.3109/10408444.2015.1046157
  12. Michael L. Gargas (805100), Marcy I. Banton (805098), Janet E. Kester (805095) et al.. (2015). "Risk assessments for chronic exposure of children and prospective parents to ethylbenzene (CAS No. 100-41-4)". https://doi.org/10.6084/m9.figshare.1568198.v2
  13. Mei Mei Peng, Ung Jin Jeon, Mani Ganesh et al.. (2014). "Oxidation of Ethylbenzene Using Nickel Oxide Supported Metal Organic Framework Catalyst". Bulletin of the Korean Chemical Society. https://doi.org/10.5012/bkcs.2014.35.11.3213
  14. Won‐Jae Lee, Gilbert F. Froment. (2008). "Ethylbenzene Dehydrogenation into Styrene: Kinetic Modeling and Reactor Simulation". Industrial & Engineering Chemistry Research. https://doi.org/10.1021/ie071098u
  15. David Raju Burri. (2007). "Dehydrogenation of Ethylbenzene to Styrene with CO2over TiO2-ZrO2Bifunctional Catalyst". Bulletin of the Korean Chemical Society. https://doi.org/10.5012/bkcs.2007.28.1.053
  16. Cadot, R., Bourges-Abella, Nathalie, Gallissot, Frédéric et al.. (2006). "Developmental toxicity of combined ethylbenzene and methylethylketone administered by inhalation to rats". Elsevier. https://doi.org/10.1016/j.fct.2006.02.006
  17. Olaf Kniemeyer, Thomas Fischer, Heinz Wilkes et al.. (2003). "Anaerobic Degradation of Ethylbenzene by a New Type of Marine Sulfate-Reducing Bacterium". Applied and Environmental Microbiology. https://doi.org/10.1128/aem.69.2.760-768.2003
  18. P J Chan. (1992). "NTP technical report on the toxicity studies of Ethylbenzene (Cas No. 100-41-4) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).". PubMed.
  19. (0). "ToxGuide for ethylbenzene : C8H10 : CAS# 100-41-4".
  20. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  21. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  22. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  23. 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.
  24. 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.
  25. 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.
  26. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  27. 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.
  28. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  29. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  30. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  31. 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/100-41-4?status=active&limit=10

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） 79 条目

以上折叠面板中针对CAS号100-41-4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 100-41-4. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=100-41-4.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 100-41-4. 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 100-41-4. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=100-41-4.
  5. ECHA. n.d. C&L Inventory and REACH Registration: CAS 100-41-4. 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://openlibrary.org/isbn/9780471879558.
  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.

📘 专著

  1. IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 100-41-4. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

📄 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.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
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COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
模型
Ethylbenzene · 100-41-4
InChIKey
YNQLUTRBYVCPMQ-UHFFFAOYSA-N
许可协议
CC BY-SA 4.0 International
署名
MolGod Scientific — Ethylbenzene (CAS 100-41-4)
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Ethylbenzene (CAS 100-41-4) →
MolGod 分子记录
Ethylbenzene →
源数据
PubChem CID 7500 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
d41f086b281cbfda992e13ce7e73d9a955cab1fae2dc7b7f58d4700153401fa7
MD5 (STL)
7ff872ee113c499d5be8bd3cabb97e86
MolGod Identification Number
MG_553-016-871-43
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更改
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