2-chloro(2H2)ethan(2H2)amide

• ChemBase编号: 164075
• 分子式: C2H4ClNO
• 平均质量: 93.51226
• 单一同位素质量: 92.99814143
• SMILES: ClCC(=O)N
• Canonical SMILES: NC(=O)CCl
• InChI: InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
• InChIKey: VXIVSQZSERGHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro(^2H₂)ethan(^2H₂)amide
• IUPAC传统名: 2-chloro(^2H₂)ethan(^2H₂)amide
• 别名: Chloracetamide-d4; Chloroacetamide-d4; KM 101-d4; Mergal AF-d4; Microcide-d4; NSC 54286-d4; NSC 8408-d4; 2-Chloroacetamide-N,N,2,2-d4; 2-Chloroacetamide-d4; α-Chloroacetamide-d4; 2-Chloroacetamide-d4

登记号

• CAS号: 122775-20-6
• PubChem SID: 162258210
• PubChem CID: 12231217

理论计算性质

• Acid pKa: 12.885121
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.4929445
• LogD (pH = 7.4): -0.49294326
• Log P: -0.4929445
• 摩尔折射率: 19.2191 cm^3
• 极化性: 7.590148 Å^3
• 极化表面积: 43.09 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

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 117-119°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C353502

Labelled 2-Chloroacetamide (C353500). A component of herbicidal mixtures of cellulose biosynthesis inhibitors with VLCFA inhibitors. The deuterium label on the nitrogen will exchange away when polar protic solvents are used.

参考文献

• Aptula, A., et al.: Chem. Res. Toxicol., 19, 1097 (2006)
• Chan, K., et al.: J. Appl. Toxicol., 28, 608 (2006)