4-[difluoro(phenyl)methyl]-1,2-dimethylbenzene

• ChemBase编号: 97901
• 分子式: C15H14F2
• 平均质量: 232.2684664
• 单一同位素质量: 232.10635689
• SMILES: FC(c1ccccc1)(c1cc(c(cc1)C)C)F
• Canonical SMILES: Cc1ccc(cc1C)C(c1ccccc1)(F)F
• InChI: InChI=1S/C15H14F2/c1-11-8-9-14(10-12(11)2)15(16,17)13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: MRMOJARJBMVIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[difluoro(phenyl)methyl]-1,2-dimethylbenzene
• IUPAC传统名: 4-[difluoro(phenyl)methyl]-1,2-dimethylbenzene
• 别名: 4-[Difluoro(phenyl)methyl]-1,2-dimethylbenzene; 4-[Difluoro(phenyl)methyl]-o-xylene; alpha,alpha-Difluoro-3,4-dimethyldiphenylmethane

登记号

• PubChem SID: 162105009
• PubChem CID: 53435200

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.3479567
• LogD (pH = 7.4): 5.3479567
• Log P: 5.3479567
• 摩尔折射率: 65.9446 cm^3
• 极化性: 24.635948 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: false

分子性质

安全信息

• 保存注意事项: Harmful/Irritant