2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 15289
• 分子式: C9H3F7O2
• 平均质量: 276.1077424
• 单一同位素质量: 276.00212688
• SMILES: C(=O)(Cc1c(c(c(c(c1F)F)C(F)(F)F)F)F)O
• Canonical SMILES: OC(=O)Cc1c(F)c(F)c(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F7O2/c10-5-2(1-3(17)18)6(11)8(13)4(7(5)12)9(14,15)16/h1H2,(H,17,18)
• InChIKey: XFHNUTKYNIQKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetic acid
• 别名: 4-(Perfluorotolyl)acetic acid; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenylacetic acid

登记号

• MDL号: MFCD00559327
• PubChem SID: 160978596
• PubChem CID: 283339

理论计算性质

• Acid pKa: 1.9078178
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19912456
• LogD (pH = 7.4): -0.465112
• Log P: 3.0596504
• 摩尔折射率: 44.2049 cm^3
• 极化性: 15.760296 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; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%