[2-chloro-5-(trifluoromethyl)phenyl](4-chlorophenyl)methanone

• ChemBase编号: 167157
• 分子式: C14H7Cl2F3O
• 平均质量: 319.1059896
• 单一同位素质量: 317.98260486
• SMILES: c1c(ccc(c1)C(=O)c1cc(ccc1Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H7Cl2F3O/c15-10-4-1-8(2-5-10)13(20)11-7-9(14(17,18)19)3-6-12(11)16/h1-7H
• InChIKey: YGHJJGDJMCMVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-chloro-5-(trifluoromethyl)phenyl](4-chlorophenyl)methanone
• IUPAC传统名: [2-chloro-5-(trifluoromethyl)phenyl](4-chlorophenyl)methanone
• 别名: (4-Chlorophenyl)[2-chloro-5-(trifluoromethyl)phenyl-methanone; 2,4-Dichloro-5-(trifluoromethyl)benzophenone

登记号

• CAS号: 95998-69-9
• PubChem SID: 162261290
• PubChem CID: 93515

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.5185366
• LogD (pH = 7.4): 5.5185366
• Log P: 5.5185366
• 摩尔折射率: 72.2168 cm^3
• 极化性: 26.916393 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D435890

A new florinated biphenyls compound.

参考文献

• Inoue, M., et al.: Biochemistry, 39, 7764 (2000)