2-[(2-chlorophenyl)methylidene]propanedinitrile

• ChemBase编号: 126749
• 分子式: C10H5ClN2
• 平均质量: 188.6131
• 单一同位素质量: 188.01412585
• SMILES: Clc1ccccc1C=C(C#N)C#N
• Canonical SMILES: N#CC(=Cc1ccccc1Cl)C#N
• InChI: InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
• InChIKey: JJNZXLAFIPKXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methylidene]propanedinitrile
• IUPAC传统名: CS gas
• 别名: Tear gas; CS gas; 2-[(2-Chlorophenyl)methylene]propanedinitrile; (o-Chlorobenzylidene)malononitrile; [(2-Chlorophenyl)methylene]propanedinitrile; 1-Chloro-2-(2,2-dicyanoethenyl)benzene; 2-(o-Chlorophenyl)-1,1-dicyanoethylene; NSC 542; NSC 637336; o-Chlorobenzylidenemalonic Nitrile; β,β-Dicyano-o-chlorostyrene; 2-Chlorobenzylidene MalononitrileDiscontinued controlled Chemical weapons precusor.

登记号

• CAS号: 2698-41-1
• PubChem SID: 162221077
• PubChem CID: 17604
• Chemspider ID: 16644
• 维基百科标题: CS_gas

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7766051
• LogD (pH = 7.4): 2.7766051
• Log P: 2.7766051
• 摩尔折射率: 51.8976 cm^3
• 极化性: 19.080103 Å^3
• 极化表面积: 47.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White crystalline powder; Colourless gas when burned
• 熔点: 93°C, (366.15 K), (199.4 °F)
• 沸点: 310 °C, (583.15 K), (590 °F)
• 密度: 1.04 g/cm^3
• 蒸汽压: (mm Hg) 3.4 × 10^-5 at 20 °C

安全信息

• NFPA704:
  

  1

  2

  0

详细说明

Toronto Research Chemicals - C364545

The defining component of tear gas (CS gas).

参考文献

• Brone, B., et al.: Toxicol. App. Pharmacol., 231, 150 (2008)
• Alqasoumi, S., et al.: Bioorg. Med. Chem. Lett., 19, 6939 (2008)
• Jiang, H., et al.: Prepar. Biochem. Biotechnol., 39, 194 (2008)