6-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

• ChemBase编号: 811670
• 分子式: C14H7F6NO2
• 平均质量: 335.2012992
• 单一同位素质量: 335.03809779
• SMILES: OC(=O)c1ccc(nc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7F6NO2/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)11-2-1-7(6-21-11)12(22)23/h1-6H,(H,22,23)
• InChIKey: MMTVUCXSTASRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• 别名: 6-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-NICOTINIC ACID

登记号

• CAS号: 887976-37-6

理论计算性质

• Acid pKa: 3.889643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4410913
• LogD (pH = 7.4): 0.9139968
• Log P: 3.9105606
• 摩尔折射率: 67.8689 cm^3
• 极化性: 25.22399 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%