2-[4-chloro-2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 100701
• 分子式: C10H7ClF4O2
• 平均质量: 270.6079928
• 单一同位素质量: 270.00707002
• SMILES: OC(=O)Cc1c(c(c(cc1C(F)(F)F)Cl)C)F
• Canonical SMILES: OC(=O)Cc1c(F)c(C)c(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C10H7ClF4O2/c1-4-7(11)3-6(10(13,14)15)5(9(4)12)2-8(16)17/h3H,2H2,1H3,(H,16,17)
• InChIKey: QAURHPNOSJKSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: [4-chloro-2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]acetic acid
• 别名: 4-Chloro-2-fluoro-3-methyl-6-(trifluoromethyl)phenylacetic acid 98%

登记号

• MDL号: MFCD03701046
• PubChem SID: 162087811
• PubChem CID: 40423752

理论计算性质

• Acid pKa: 3.1017568
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3800077
• LogD (pH = 7.4): 0.28781977
• Log P: 3.7490106
• 摩尔折射率: 53.4017 cm^3
• 极化性: 19.470318 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant