1-chloro-2-[(2-chloroethyl)sulfanyl]ethane

• ChemBase ID: 129658
• Molecular Formular: C4H8Cl2S
• Molecular Mass: 159.07732
• Monoisotopic Mass: 157.97237662
• SMILES: ClCCSCCCl
• Canonical SMILES: ClCCSCCCl
• InChI: InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
• InChIKey: QKSKPIVNLNLAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-[(2-chloroethyl)sulfanyl]ethane
• IUPAC Traditional name: mustard gas
• Synonyms: Iprit; Schwefel-Lost; Lost; Mustard gas; Senfgas; Yellow Cross Liquid; Yperite; Distilled Mustard; Mustard T- mixture; Sulfur mustard

Database IDs

• CAS Number: 505-60-2
• PubChem SID: 162223947
• PubChem CID: 10461
• CHEBI ID: 25434
• CHEMBL: 455341
• Chemspider ID: 21106142
• KEGG ID: C19164
• Wikipedia Title: Sulfur_mustard

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0331883
• LogD (pH = 7.4): 2.0331883
• Log P: 2.0331883
• Molar Refractivity: 37.9847 cm^3
• Polarizability: 14.857155 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Negligible in water; soluble in ether, benzene, fat, alcohol, THF
• Apperance: Colorless if pure.; Normally ranges from; pale yellow to dark brown.; Slight garlic or horseradish type odour
• Melting Point: 14.4 °C, 287.6 K, 57.9 °F
• Boiling Point: 218°C (begins to decompose @ 217°C and boils at 218°C)
• Flash Point: 105 °C
• Density: 1.27 g/mL, liquid

Safety Information

• European Hazard Symbols: Carc. Cat 1; Dangerous for the environment (N); Very toxic (T+); Vesicant
• Main Hazard: Poison, contact hazard, inhalation hazard, corrosive, environmental hazard, carcinogenic, possibly mutagenic
• NFPA704:
  

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