1-phenylethylamine (CAS 618-36-0) — Safety Data Sheet, CAS 618-36-0 — chemical product label

1-phenylethylamine (CAS 618-36-0) — Safety Data Sheet

We already hold the harmonised entry for this substance.

  • CAS: 618-36-0
  • Annex VI index number: 612-107-00-5
  • 2 hazard classes: Acute Tox. 4 *, Skin Corr. 1B
  • Hazard statements: H312, H302, H314

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

Get the full details for CAS 618-36-0

Sixteen sections in the structure of REACH Annex II, the harmonised classification, and the source behind every value — issued in one language you choose.

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Download Safety Data Sheet (PDF)CAS 618-36-0 · PDF · 166 KBWorking draft — not yet reviewed and approved.

Section 9 — physicochemical properties: 13 of 22 established.

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  • sources.txt — every citation with the date it was read.
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🧬 Visualiseur de molécule 3D
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Modèle 3D 1-Phenethylamine, CAS 618-36-0, formule brute C8H11N, masse molaire 121.18 g/mol

Données transcrites à partir de registres réglementaires et de la littérature spécialisée, avec indication de la source et de l'édition. Elles ne remplacent pas la fiche de données de sécurité du fournisseur. Les champs sans source enregistrée sont signalés comme tels.

📊 Données physicochimiques — CAS 618-36-0

Aucune donnée dans notre base pour le CAS 618-36-0.

Vérifiez les sources externes :

Aperçu chimique: 1-Phenethylamine
Formule bruteC8H11N
Masse moléculaire121.18 g/mol
Point d'ébullition188.5 °C
LogP (lipophilie)1.2
Nom IUPAC1-phenylethanamine
SMILESCC(C1=CC=CC=C1)N
InChIKeyRQEUFEKYXDPUSK-UHFFFAOYSA-N

Synonymes: 1-Phenylethanamine · 1-Phenylethylamine · ALPHA-METHYLBENZYLAMINE · alpha-Phenylethylamine · 1-Phenethylamine

Sources de données : PubChem (NLM/NIH)
Dernière mise à jour : 2026-09-04

Statut réglementaire de la substance
Cette substance est soumise à des exigences réglementaires : gestion des déchets dangereux (BDO). Détails dans la section « Statut réglementaire (REACH/ECHA/CLP) » et sur la FDS. Information réglementaire — ne restreint pas l'achat dans la boutique.
🧮 Calculateur stœchiométrique
🧪 Données chimiques
Numéro CAS
618-36-0
Formule brute
C8H11N
Masse molaire
121.18 g/mol
Nom IUPAC (EN)
1-phenylethanamine
SMILES
CC(C1=CC=CC=C1)N
InChIKey
RQEUFEKYXDPUSK-UHFFFAOYSA-N
📚 Related literature (14 matched automatically)

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

Mike A. Nalls, Cornelis Blauwendraat, Costanza L. Vallerga et al. · (2019) · The Lancet Neurology
David C. Bosanquet, James Ansell, Tarig Abdelrahman et al. · (2015) · PLoS ONE
Jimena Tatiana Hathaway, Madhura Shah, David Hathaway et al. · (2024) · JAMA Ophthalmology
Filtrer :
Trier :
📈 Chronologie des publications
2006
2009
2012
2013
2014
2015
2017
2019
2021
2024
📡 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
0.954

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

🔍 Identifiants externes
12 sur 16 systèmes d'ID75%
Base de donnéesIdentifiantActions
CAS Registry Number618-36-0Ouvrir →
PubChem CID7408[1]Ouvrir →
InChIKeyRQEUFEKYXDPUSK-UHFFFAOYSA-N[1]Ouvrir →
InChIInChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1…[1]
SMILESCC(C1=CC=CC=C1)N[1]
EC Number210-545-8[2]Ouvrir →
ChEMBLCHEMBL278059[3]Ouvrir →
KEGG CompoundC02455Ouvrir →
HMDBHMDB0002017Ouvrir →
ChemSpider7130[4]Ouvrir →
UNII (FDA)HZ9DM6B2MTOuvrir →
WikiData QIDQ3560549Ouvrir →

Sources : PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📚 Références scientifiques (Chicago Author-Date) (4 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ dotyczy: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider
📡 Spectroscopie — CAS 618-36-0
📊 Bases de données de spectres spectroscopiques — données inline 9 sources

Les spectres sont récupérés à la demande depuis 9 sources. Chaque spectre est enregistré dans notre base — la prochaine ouverture = zéro requête vers l'API externe. Téléchargez JCAMP-DX / CSV / PNG pour chaque spectre sans avoir à chercher.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
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🔗 Source
— points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
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🔗 Source
— points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
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— points
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Cliquez pour charger le spectre
🔗 Source
— points
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

Source de référence — pas d'API publique. Ouvrir dans une base externe :

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JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

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🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

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📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

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🔗 DOAJ →
📚 DOAJ — doaj.org

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IR — infrarouge à transformée de Fourier

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Propriétés structurelles

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❓ Questions fréquentes (3)
What is 618-36-0?
618-36-0 (CAS 618-36-0) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Utile ?
What is the CAS number of 618-36-0?
The CAS number for 618-36-0 is 618-36-0. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Utile ?
How should 618-36-0 be stored?
618-36-0 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.
Utile ?
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Télécharger les fichiers de structure

Fichiers de structure moléculaire issus de la base PubChem (NIH). Compatibles avec les logiciels : Avogadro, PyMOL, Jmol, ChemDraw.

Source : PubChem, National Library of Medicine (NIH). CID: 7408

🔄 Convertisseur d'unités de concentration LIVE

Saisissez la concentration 1-Phenethylamine dans n'importe quelle unité — le reste sera calculé automatiquement.

MW : 121.18 g/mol · IUPAC Gold Book ↗

⚗️ Formules de conversion + citations (par formule)
ConversionFormulePrécisionSource
% (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)
📚 Bibliographie (8 sources faisant autorité)
  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
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🛡️ Sécurité — CAS 618-36-0
Avis sur les limitations des données. Les informations de sécurité figurant sur cette page sont fournies à titre indicatif et ne remplacent pas une fiche de données de sécurité (SDS) complète. Avant d'utiliser le produit, consultez la fiche de données de sécurité actuelle du fabricant ainsi que les directives GHS/CLP. La classification CLP s'applique à la substance pure en vrac, et non aux préparations commerciales.

Classification GHS/CLP — Règlement (CE) n° 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Danger
GHS05 — Corrosif
GHS05 Corrosif
GHS07 — Irritant / nocif
GHS07 Irritant / nocif

🚨 Mentions de danger (H)

  • H312 — Nocif par contact cutané.
  • H302 — Nocif en cas d'ingestion.
  • H314 — Provoque des brûlures de la peau et des lésions oculaires graves.

🛡 Conseils de prudence (P)

  • P260 — Ne pas respirer les poussières/fumées/gaz/brouillards/vapeurs/aérosols.
  • P210 — Tenir à l'écart de la chaleur, des surfaces chaudes, des étincelles, des flammes nues et de toute autre source d'inflammation. Ne pas fumer.

✓ Classification harmonisée conformément à l'annexe VI du règlement CLP (CE) 1272/2008 (classification officielle, contraignante). Numéro d'index : 612-107-00-5.

Référence (Chicago) : European Chemicals Agency. "1-phenylethylamine, Index No. 612-107-00-5." 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.

Traductions : Règlement CLP (CE) 1272/2008, Annexe III et IV. Données : PubChem/NLM.

📚 Références scientifiques consolidées — Chicago auteur-date 10 sources

Références collectées dans tous les onglets du Safety Hub. CAS : 618-36-0 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Réglementations
  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. Pierwsza pomoc, Toksykologia
  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. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  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. [↗] Toksykologia

Les onglets possédant leurs propres références (Emergency, PPE, Storage, Waste) contiennent des entrées bibliographiques supplémentaires au sein de leurs sections respectives.

📈 Statistiques analytiques (test t · RSD · Grubbs · Q-Dixon) ICH Q2

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📐 Formules statistiques
  • x̄ = Σxᵢ / n — moyenne arithmétique
  • s² = Σ(xᵢ - x̄)² / (n-1) — variance de l'échantillon
  • s = √s² — écart-type
  • RSD% = (s / x̄) × 100% — écart-type relatif
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test de Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Source : ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

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Références : Valeurs de pKa issues de Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

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Statut pharmacologique

Prekliniczny

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Préclinique — aucune donnée issue d'études sur l'homme.

ChEMBL CHEMBL278059 ↗

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🧪 Solubilité et compatibilité avec les solvants
Molécule
1-Phenethylamine
Formule
C8H11N
logP (XLogP3)
1.20
Masse (g/mol)
121.18
Polarité
Modérée

⚠️ Estimation GC (Hoftyzer-Van Krevelen). Aucune donnée HSP de la littérature pour ce CAS — précision ±2 MPa½. À vérifier expérimentalement.

Solvent compatibility table not available for this substance.
The Hansen parameters fall outside the range of the method, so the distance Ra cannot be calculated, and the database holds no solubility measurement to put in its place. Rather than eleven ratings with nothing behind them, we show none. Base the solvent choice on the safety data sheet and on experimental data.
📚 Références scientifiques pour les solvants (Chicago Author-Date) — cliquez pour développer

11 solwentów · 54 pełnych citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — poniżej.

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 — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  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
Théorie de la solubilité (appliquée à la prédiction de la compatibilité) :
  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 — Triplet HSP (dD, dP, dH) + formule Ra.
  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, solwatochromia.
  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 dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Ensemble tabulaire complet de 250+ solvants (ε, μ, donicité, nombres accepteurs).
  8. PubChem Compound Database — CAS 618-36-0 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliographie complète dans l'accordéon RÉFÉRENCES (en bas de la page) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Vérifier la compatibilité de la réaction
2 0 0
Santé : 2/4
Inflammabilité : 0/4
Réactivité : 0/4
Selon NFPA 704 / calculé à partir des codes H

Vérifiez si 1-Phenethylamine est compatible avec un autre réactif

📦 Matrice de compatibilité de stockage
Acides Bases Oxydants Inflammable Toxique Gazy
Acides ✓ ✗ ✗ ✗ ⚠ ✗
Bases ✗ ✓ ⚠ ⚠ ⚠ ⚠
Oxydants ✗ ⚠ ✓ ✗ ⚠ ✗
Inflammable ✗ ⚠ ✗ ✓ ⚠ ✗
Toxique ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Stockage commun possible · ⚠ Prudence · ✗ NE PAS stocker ensemble · OSHA Chemical Segregation ↗

Données de compatibilité issues de : Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Calculateurs de laboratoire (8)
Dilution (C₁V₁=C₂V₂)
Molarité (M=n/V)
Tampon pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Moles
Concentration % → M
ppm → mg/L
Température C↔F↔K

Formules vérifiées : IUPAC Gold Book ↗, DOI ↗

📊 Bases de spectres spectroscopiques
📋 Générateur de protocole de laboratoire

Protocole généré à partir de : GHS SDS, Aldrich Lab Guide ↗

🏷️ Générateur d'étiquette (QR)
1-Phenylethylamine• 1-Phenylethanamine / 1-Phenylethylamine• IUPAC: 1-phenylethanamine• CAS: 618-36-0• Formule: C8H11N• Masse: 121.18 g/molDANGERMENTIONS DE DANGER GHS :H312: Nocif par contact cutané.H302: Nocif en cas d'ingestion.H314: Provoque des brûlures de la peau et des lésions oculaires graves.P210: Tenir à l'écart de la chaleur, des surfaces chaudes, des étincelles, des flammesNonsensia Ltd124-128 City Road, EC1V 2NX London[email protected]molgod.orgN° de lot: Masse nette:
Deskryptory Lipinskiego (struktura)
Chargement des prédictions ADMET…
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📚 Aperçu de la littérature scientifique — CAS 618-36-0
🎯 Sujets de recherche connexes (TF-IDF) 5 tags
📊 Thèmes extraits automatiquement à partir des résumés de 1 publications pour CAS 618-36-0. Algorithme : TF-IDF (Salton & Buckley 1988) — fréquence du terme × fréquence inverse de document.
anti-cancer activity 1 activity -phenethylamine 1 -phenethylamine ferrocenecarboxylic 1 ferrocenecarboxylic acid 1 acid co-crystals 1
🔍 Détails du classement (TF-IDF)
Tag TF DF IDF Score
anti-cancer activity 1 1 1 1.4
activity -phenethylamine 1 1 1 1.4
-phenethylamine ferrocenecarboxylic 1 1 1 1.4
ferrocenecarboxylic acid 1 1 1 1.4
acid co-crystals 1 1 1 1.4

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📄 Certificats d'analyse (CoA) CAS 618-36-0 aucun

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📚 Références scientifiques (Chicago Author-Date) — cliquez pour développer

Normes de gestion des lots et de certification en laboratoire — 13 sources indépendantes (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. [lien ↗] — 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. [lien ↗] — 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. [lien ↗] — 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. [lien ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [lien ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [lien ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [lien ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [lien ↗] — 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. [lien ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [lien ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [lien ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [lien ↗] — 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. [lien ↗] — Excipient-grade CoA standard for non-API ingredients
📜 Brevets (métadonnées publiques) aucune donnée

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📚 Références (Chicago Author-Date) — cliquez pour développer
  1. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  2. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  3. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  4. 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.
  5. 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.
  6. 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.
  7. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  8. 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.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  11. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  12. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

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Données de PubChemSource : PubChem (NIH) · ChEMBL
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📚 RÉFÉRENCES (Bibliographie agrégée, Chicago Author-Date) 78 éléments

Toutes les sources scientifiques citées dans les accordéons ci-dessus pour le CAS 618-36-0. Format : Chicago Manual of Style, 17e éd., système Auteur-Date.

🗄️ Bases de données scientifiques

  1. NIST. n.d. NIST Chemistry WebBook: CAS 618-36-0. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=618-36-0.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 618-36-0. 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 618-36-0. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=618-36-0.

📐 Normes / Lignes directrices

  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.

📖 Livres

  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.

📄 Articles scientifiques (évalués par les pairs)

  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.

🌐 Sites web

  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.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
  10. United States Pharmacopeial Convention. 2024. "USP <621> Chromatography." In United States Pharmacopeia and National Formulary, USP 47-NF 42. Rockville, MD: USP. https://www.uspnf.com/.
  11. European Pharmacopoeia Commission. 2024. "2.2.46 Chromatographic Separation Techniques." In European Pharmacopoeia, 11th ed. Strasbourg: Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
  12. International Council for Harmonisation (ICH). 2022. "ICH Q2(R2): Validation of Analytical Procedures." International Council for Harmonisation. https://database.ich.org/sites/default/files/ICH_Q2%28R2%29_Guideline_2022_1130.pdf.
  13. International Council for Harmonisation (ICH). 1996. "ICH Q3A: Impurities in New Drug Substances." International Council for Harmonisation. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
  14. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General Requirements for the Competence of Testing and Calibration Laboratories." Geneva: ISO. https://www.iso.org/standard/66912.html.
  15. Kolthoff, Izaak Maurits, and Philip J. Elving, eds. 1978. Treatise on Analytical Chemistry, Part I: Theory and Practice. 2nd ed. New York: Wiley-Interscience.
  16. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2018. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning.
  17. Christian, Gary D., Purnendu K. Dasgupta, and Kevin A. Schug. 2014. Analytical Chemistry. 7th ed. Hoboken, NJ: Wiley.
  18. EURACHEM/CITAC. 2012. "Quantifying Uncertainty in Analytical Measurement." 3rd ed. EURACHEM/CITAC Guide CG 4. https://www.eurachem.org/images/stories/Guides/pdf/QUAM2012_P1.pdf.
  19. International Organization for Standardization. 1994. "ISO 5725-2:1994 Accuracy (Trueness and Precision) of Measurement Methods and Results — Part 2: Basic Method for the Determination of Repeatability and Reproducibility of a Standard Measurement Method." Geneva: ISO. https://www.iso.org/standard/11834.html.
  20. Heckert, N. A., and J. J. Filliben. 2003. "NIST/SEMATECH e-Handbook of Statistical Methods." NIST Handbook 151. Gaithersburg, MD: National Institute of Standards and Technology. https://www.itl.nist.gov/div898/handbook/.
  21. Grubbs, Frank E. 1950. "Sample Criteria for Testing Outlying Observations." Annals of Mathematical Statistics 21 (1): 27–58.
  22. Dixon, Wilfrid J. 1950. "Analysis of Extreme Values." Annals of Mathematical Statistics 21 (4): 488–506.
  23. Snedecor, George W., and William G. Cochran. 1989. Statistical Methods. 8th ed. Ames, IA: Iowa State University Press.
  24. Student [William Sealy Gosset]. 1908. "The Probable Error of a Mean." Biometrika 6 (1): 1–25.
  25. International Organization for Standardization. 2005. "ISO 3534-1:2006 Statistics — Vocabulary and Symbols — Part 1: General Statistical Terms and Terms Used in Probability." Geneva: ISO. https://www.iso.org/standard/40145.html.
  26. Thompson, Michael, Stephen L. R. Ellison, and Roger Wood. 2002. "Harmonized Guidelines for Single-Laboratory Validation of Methods of Analysis." Pure and Applied Chemistry 74 (5): 835–855.
  27. United Nations Economic Commission for Europe. 2024. European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR), Applicable as from 1 January 2025 (ECE/TRANS/352). Geneva: UNECE. https://unece.org/transport/dangerous-goods/adr-2025-edition.
  28. International Air Transport Association. 2026. Dangerous Goods Regulations (DGR). 67th ed. Montreal: IATA. https://www.iata.org/en/programs/cargo/dgr/.
  29. International Maritime Organization. 2024. International Maritime Dangerous Goods (IMDG) Code, 2024 Edition (Amendment 42-24). London: IMO. https://www.imo.org/en/OurWork/Safety/Pages/DangerousGoods-default.aspx.
  30. United Nations. 2025. Recommendations on the Transport of Dangerous Goods: Model Regulations (Orange Book). 24th revised ed. ST/SG/AC.10/1/Rev.24. New York and Geneva: United Nations. https://unece.org/transport/dangerous-goods/un-model-regulations.
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