6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

• ChemBase编号: 811652
• 分子式: C13H8F3NO2
• 平均质量: 267.2033296
• 单一同位素质量: 267.05071316
• SMILES: OC(=O)c1ccc(nc1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)10-3-1-2-8(6-10)11-5-4-9(7-17-11)12(18)19/h1-7H,(H,18,19)
• InChIKey: VPAPSEYKVPULKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• 别名: 6-(3-TRIFLUOROMETHYLPHENYL)NICOTINIC ACID

登记号

• CAS号: 887976-13-8

理论计算性质

• Acid pKa: 3.9054375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5637754
• LogD (pH = 7.4): 0.03654132
• Log P: 3.012665
• 摩尔折射率: 61.8952 cm^3
• 极化性: 23.766088 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%