3-(2-chlorophenyl)-3-oxopropanenitrile

• ChemBase编号: 70398
• 分子式: C9H6ClNO
• 平均质量: 179.60304
• 单一同位素质量: 179.0137915
• SMILES: C(#N)CC(=O)c1c(cccc1)Cl
• Canonical SMILES: N#CCC(=O)c1ccccc1Cl
• InChI: InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
• InChIKey: SBSWHTFHLWSSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-oxopropanenitrile
• IUPAC传统名: 3-(2-chlorophenyl)-3-oxopropanenitrile
• 别名: 2-氯苯甲酰乙腈; 2-Chlorobenzoylacetonitrile; 3-(2-Chlorophenyl)-3-oxopropanenitrile; 2-Chloro-β-oxo-benzenepropanenitrile; (o-Chlorobenzoyl)acetonitrile; (2-Chlorophenyl)cyanomethyl Ketone; 3-(2-Chlorophenyl)-3-oxo-propanenitrile; 3-Oxo-3-(2-chlorophenyl)propanenitrile; o-Chloro-ω-cyanoacetophenone; o-Chlorobenzoylacetonitrile; o-Chlorophenacyl Cyanide; 2-Chlorobenzoylacetonitrile

登记号

• CAS号: 40018-25-5
• MDL号: MFCD00051624
• Beilstein号: 2413204
• PubChem SID: 162036117
• PubChem CID: 2734201

理论计算性质

• Acid pKa: 12.5546
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0851152
• LogD (pH = 7.4): 2.0851123
• Log P: 2.0851154
• 摩尔折射率: 46.589 cm^3
• 极化性: 17.646854 Å^3
• 极化表面积: 40.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Yellowish Solid
• 熔点: 54-58°C

安全信息

• 保存注意事项: IRRITANT; Moisture Sensitive; Toxic/Irritant
• 欧盟危险性物质标志: X
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - C365023

2-Chlorobenzoylacetonitrile is used in the synthesis of Clotiazepam (C587410). Compound commonly found in brown and black hair dyes.

参考文献

• van der Klein, P., et al.: J. Med. Chem., 42, 3629 (1999)
• Takayama, K., et al.: Chem. Pharm. Bull., 50, 1050 (1999)
• Romagnoli, R., et al.: Bioorg. Med. Chem. Lett., 16, 5530 (1999)