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

• ChemBase编号: 129658
• 分子式: C4H8Cl2S
• 平均质量: 159.07732
• 单一同位素质量: 157.97237662
• SMILES: ClCCSCCCl
• Canonical SMILES: ClCCSCCCl
• InChI: InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
• InChIKey: QKSKPIVNLNLAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-2-[(2-chloroethyl)sulfanyl]ethane
• IUPAC传统名: mustard gas
• 别名: Iprit; Schwefel-Lost; Lost; Mustard gas; Senfgas; Yellow Cross Liquid; Yperite; Distilled Mustard; Mustard T- mixture; Sulfur mustard

登记号

• CAS号: 505-60-2
• PubChem SID: 162223947
• PubChem CID: 10461
• CHEBI ID: 25434
• CHEMBL: 455341
• Chemspider ID: 21106142
• KEGG ID: C19164
• 维基百科标题: Sulfur_mustard

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.0331883
• LogD (pH = 7.4): 2.0331883
• Log P: 2.0331883
• 摩尔折射率: 37.9847 cm^3
• 极化性: 14.857155 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Negligible in water; soluble in ether, benzene, fat, alcohol, THF
• 外观: Colorless if pure.; Normally ranges from; pale yellow to dark brown.; Slight garlic or horseradish type odour
• 熔点: 14.4 °C, 287.6 K, 57.9 °F
• 沸点: 218°C (begins to decompose @ 217°C and boils at 218°C)
• 闪点: 105 °C
• 密度: 1.27 g/mL, liquid

安全信息

• 欧盟危险性物质标志: Carc. Cat 1; Dangerous for the environment (N); Very toxic (T+); Vesicant
• 主要危害: Poison, contact hazard, inhalation hazard, corrosive, environmental hazard, carcinogenic, possibly mutagenic
• NFPA704:
  

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