1-chloro-4-(chloromethyl)-2-(trifluoromethyl)benzene

• ChemBase编号: 101682
• 分子式: C8H5Cl2F3
• 平均质量: 229.0265096
• 单一同位素质量: 227.97204018
• SMILES: c1(C(F)(F)F)c(ccc(c1)CCl)Cl
• Canonical SMILES: ClCc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H5Cl2F3/c9-4-5-1-2-7(10)6(3-5)8(11,12)13/h1-3H,4H2
• InChIKey: NREUBTUYADXMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-4-(chloromethyl)-2-(trifluoromethyl)benzene; 2-[4-(chloromethyl)phenyl]acetonitrile
• IUPAC传统名: 1-chloro-4-(chloromethyl)-2-(trifluoromethyl)benzene; 2-[4-(chloromethyl)phenyl]acetonitrile
• 别名: 4-Chloro-3-(trifluoromethyl)benzyl chloride; 3-trifluoromethyl-4-chlorobenzyl chloride; 4-Chloro-3-(trifluoromethyl)benzyl chloride4; 4-(Cyanomethyl)benzyl chloride

登记号

• CAS号: 23131-73-9
• MDL号: MFCD03412205
• PubChem SID: 162088864
• PubChem CID: 13094262

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.0423813
• LogD (pH = 7.4): 4.0423813
• Log P: 4.0423813
• 摩尔折射率: 46.7034 cm^3
• 极化性: 17.231468 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%