1-chloro-3,4-difluoro-2-methyl-5-(trifluoromethyl)benzene

• ChemBase编号: 97199
• 分子式: C8H4ClF5
• 平均质量: 230.562376
• 单一同位素质量: 229.99216891
• SMILES: FC(c1c(c(c(c(c1)Cl)C)F)F)(F)F
• Canonical SMILES: Clc1cc(c(c(c1C)F)F)C(F)(F)F
• InChI: InChI=1S/C8H4ClF5/c1-3-5(9)2-4(8(12,13)14)7(11)6(3)10/h2H,1H3
• InChIKey: YBFICYUOOXEMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-3,4-difluoro-2-methyl-5-(trifluoromethyl)benzene
• IUPAC传统名: 1-chloro-3,4-difluoro-2-methyl-5-(trifluoromethyl)benzene
• 别名: 5-Chloro-2,3-difluoro-4-methylbenzotrifluoride 98%

登记号

• PubChem SID: 162104994
• PubChem CID: 44717489

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.2539644
• LogD (pH = 7.4): 4.2539644
• Log P: 4.2539644
• 摩尔折射率: 42.3105 cm^3
• 极化性: 15.076261 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