3-[2-(trifluoromethyl)phenyl]benzoic acid

• ChemBase编号: 66467
• 分子式: C14H9F3O2
• 平均质量: 266.2152696
• 单一同位素质量: 266.05546419
• SMILES: c1(cc(ccc1)C(=O)O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H9F3O2/c15-14(16,17)12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(18)19/h1-8H,(H,18,19)
• InChIKey: XBRHCGOUOTVEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(trifluoromethyl)phenyl]benzoic acid
• IUPAC传统名: 3-[2-(trifluoromethyl)phenyl]benzoic acid
• 别名: 2'-(Trifluoromethyl)-[1,1'-biphenyl]-3-carboxylic acid; 2'-Trifluoromethyl [1,1'-biphenyl]-3-carboxylic acid; 2'-Trifluoromethyl-biphenyl-3-carboxylic acid

登记号

• CAS号: 168618-48-2
• MDL号: MFCD03424602
• PubChem SID: 162032205
• PubChem CID: 2782713

理论计算性质

• Acid pKa: 3.9934657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6401463
• LogD (pH = 7.4): 0.9930966
• Log P: 4.1559024
• 摩尔折射率: 64.4241 cm^3
• 极化性: 24.594128 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: 95+%