6-chloro-2,3-difluoro-4-(trifluoromethyl)benzoic acid

• ChemBase编号: 97225
• 分子式: C8H2ClF5O2
• 平均质量: 260.545296
• 单一同位素质量: 259.96634808
• SMILES: Fc1c(cc(c(c1F)C(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(Cl)cc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H2ClF5O2/c9-3-1-2(8(12,13)14)5(10)6(11)4(3)7(15)16/h1H,(H,15,16)
• InChIKey: UMUGCLQBFVVUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2,3-difluoro-4-(trifluoromethyl)benzoic acid
• IUPAC传统名: 6-chloro-2,3-difluoro-4-(trifluoromethyl)benzoic acid
• 别名: 4-Carboxy-5-chloro-2,3-difluorobenzotrifluoride; 6-Chloro-2,3-difluoro-4-(trifluoromethyl)benzoic acid 98%

登记号

• MDL号: MFCD03701039
• PubChem SID: 162083836
• PubChem CID: 40423746

理论计算性质

• Acid pKa: 1.9390646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15411985
• LogD (pH = 7.4): -0.1262876
• Log P: 3.3981256
• 摩尔折射率: 44.5255 cm^3
• 极化性: 16.01666 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant