5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

• ChemBase编号: 811613
• 分子式: C13H8F3NO2
• 平均质量: 267.2033296
• 单一同位素质量: 267.05071316
• SMILES: OC(=O)c1cc(cnc1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)11-3-1-8(2-4-11)9-5-10(12(18)19)7-17-6-9/h1-7H,(H,18,19)
• InChIKey: PLXNLWPGOSMAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• 别名: 5-(4-TRIFLUOROMETHYLPHENYL)NICOTINIC ACID

登记号

• CAS号: 885959-44-4

理论计算性质

• Acid pKa: 3.9787736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1670433
• LogD (pH = 7.4): -0.35321268
• Log P: 2.5434275
• 摩尔折射率: 62.2672 cm^3
• 极化性: 23.763597 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%