2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 26930
• 分子式: C9H6Cl2F3NO
• 平均质量: 272.0512496
• 单一同位素质量: 270.97785384
• SMILES: C(c1cc(NC(=O)CCl)c(cc1)Cl)(F)(F)F
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H6Cl2F3NO/c10-4-8(16)15-7-3-5(9(12,13)14)1-2-6(7)11/h1-3H,4H2,(H,15,16)
• InChIKey: YJUFYUGDUFBEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
• 别名: 2-Chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-acetamide; 2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide; 2-Chloro-N-(2-chloro-5-trifluoromethyl-phenyl)-acetamide; N1-[2-chloro-5-(trifluoromethyl)phenyl]-2-chloroacetamide

登记号

• CAS号: 328-26-7
• MDL号: MFCD00077472
• PubChem SID: 160990237
• PubChem CID: 295967

理论计算性质

• Acid pKa: 12.083485
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2301931
• LogD (pH = 7.4): 3.2301846
• Log P: 3.2301931
• 摩尔折射率: 56.4527 cm^3
• 极化性: 20.396927 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 72 - 73°C
• 疏水性(logP): 3.061

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%