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

• ChemBase编号: 95042
• 分子式: C8H6ClF3
• 平均质量: 194.5814496
• 单一同位素质量: 194.01101253
• SMILES: FC(c1c(ccc(c1)C)Cl)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H6ClF3/c1-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
• InChIKey: CMXLWMLABMJODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-4-methyl-2-(trifluoromethyl)benzene
• IUPAC传统名: 1-chloro-4-methyl-2-(trifluoromethyl)benzene
• 别名: 1-chloro-4-methyl-2-(trifluoromethyl)benzene; 2-Chloro-5-methylbenzotrifluoride 97%

登记号

• MDL号: MFCD00035988
• PubChem SID: 162081693
• PubChem CID: 11701195

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.9685605
• LogD (pH = 7.4): 3.9685605
• Log P: 3.9685605
• 摩尔折射率: 41.8777 cm^3
• 极化性: 15.206674 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true