3-nitro-6-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase编号: 801840
• 分子式: C7H3F3N2O4
• 平均质量: 236.1049296
• 单一同位素质量: 236.00449125
• SMILES: n1c(c(ccc1C(F)(F)F)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1nc(ccc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H3F3N2O4/c8-7(9,10)4-2-1-3(12(15)16)5(11-4)6(13)14/h1-2H,(H,13,14)
• InChIKey: QFJWIRFCRLGIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-nitro-6-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC传统名: 3-nitro-6-(trifluoromethyl)pyridine-2-carboxylic acid
• 别名: 3-NITRO-6-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 2.962636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49381807
• LogD (pH = 7.4): -1.4761729
• Log P: 2.0026896
• 摩尔折射率: 42.7075 cm^3
• 极化性: 15.508559 Å^3
• 极化表面积: 93.33 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%