4-chlorobenzene-1-carbothioamide

• ChemBase编号: 85652
• 分子式: C7H6ClNS
• 平均质量: 171.64724
• 单一同位素质量: 170.99094788
• SMILES: S=C(c1ccc(cc1)Cl)N
• Canonical SMILES: NC(=S)c1ccc(cc1)Cl
• InChI: InChI=1S/C7H6ClNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: OKPUICCJRDBRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chlorobenzene-1-carbothioamide
• IUPAC传统名: 4-chlorobenzenecarbothioamide
• 别名: 钯; 4-氯硫代苯甲酰胺; Palladium; 4-CHLOROTHIOBENZAMIDE; 4-Chlorobenzene-1-carbothioamide; 4-Chlorothiobenzamide

登记号

• CAS号: 2521-24-6; 7440-05-3
• EC号: 231-115-6
• MDL号: MFCD00011167; MFCD00040956
• Beilstein号: 606603
• 默克索引号: 146989
• PubChem SID: 162072768
• PubChem CID: 2734826

理论计算性质

• Acid pKa: 12.372848
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 2.3178005
• LogD (pH = 7.4): 2.3178046
• Log P: 2.3178003
• 摩尔折射率: 47.9321 cm^3
• 极化性: 18.392427 Å^3
• 极化表面积: 26.02 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

• 熔点: 123-129°C; 127-129 °C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN1325
• 德国WGK号: 3
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 11; 22; 22-43
• 安全公开号: 33; 36; 36/37
• TSCA收录: 否; 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H228; H302; H302-H317
• GHS警示性声明: P210-P241-P280-P240-P370+P378A; P264-P270-P301+P312-P330-P501A; P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 10% on carbon, Type 487, dry; 90%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNS

详细说明

Sigma Aldrich - 684767

包装
5, 25 g in glass bottle

参考文献

• Used in low-pressure hydrogenolysis of N-benzylamines: Org. Synth. Coll., 7, 152 (1990). Reduction of oximes to amines: Org. Synth. Coll., 5, 376 (1973). Widely used along with hydrogen donors such as Ammonium formate, A10699, Sodium formate, A17813, Formic acid, A13285, Cyclohexene, A11359, or Hydrazine monohydrate, A14005, for catalytic transfer hydrogenation reactions. In combination with Sodium borohydride, 13432, promotes the reduction of nitro-compounds to amines, where borohydride alone is ineffective: Synthesis, 713 (1987).
• Hydrogenation catalyst, which may be preferred where deactivation by the reaction products is possible: