2-methanesulfonyl-5-(trifluoromethyl)benzoic acid

• ChemBase编号: 22468
• 分子式: C9H7F3O4S
• 平均质量: 268.2096896
• 单一同位素质量: 268.00171436
• SMILES: C(=O)(c1c(ccc(c1)C(F)(F)F)S(=O)(=O)C)O
• Canonical SMILES: OC(=O)c1cc(ccc1S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C9H7F3O4S/c1-17(15,16)7-3-2-5(9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: CBZHRYXIYMQKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-5-(trifluoromethyl)benzoic acid
• IUPAC传统名: 2-methanesulfonyl-5-(trifluoromethyl)benzoic acid
• 别名: 2-Methylsulfonyl-5-trifluoromethylbenzoic acid; 2-Carboxy-4-(trifluoromethyl)phenyl methyl sulphone; 3-Carboxy-4-(methylsulphonyl)benzotrifluoride; 2-(Methylsulphonyl)-5-(trifluoromethyl)benzoic acid

登记号

• CAS号: 1000339-64-9
• MDL号: MFCD09264536
• PubChem SID: 160985775
• PubChem CID: 26598188

理论计算性质

• Acid pKa: 2.137678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7880757
• LogD (pH = 7.4): -2.1725237
• Log P: 1.3489858
• 摩尔折射率: 53.2915 cm^3
• 极化性: 20.167355 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 176 - 178 oC; 176-178°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false