3-methyl-4-(trifluoromethoxy)pyridine-2-carboxylic acid

• ChemBase编号: 807206
• 分子式: C8H6F3NO3
• 平均质量: 221.1333496
• 单一同位素质量: 221.02997772
• SMILES: n1c(c(c(cc1)OC(F)(F)F)C)C(=O)O
• Canonical SMILES: OC(=O)c1nccc(c1C)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c1-4-5(15-8(9,10)11)2-3-12-6(4)7(13)14/h2-3H,1H3,(H,13,14)
• InChIKey: QLQRFFNXNWIFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(trifluoromethoxy)pyridine-2-carboxylic acid
• IUPAC传统名: 3-methyl-4-(trifluoromethoxy)pyridine-2-carboxylic acid
• 别名: 3-METHYL-4-TRIFLUOROMETHOXY-PYRIDINE-2-CARBOXYLIC ACID

理论计算性质

• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 0.7698445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0473324
• LogD (pH = 7.4): 0.3321339
• Log P: 1.0721674
• 摩尔折射率: 38.8968 cm^3
• 极化性: 15.8011465 Å^3

分子性质

产品相关信息

• 纯度: 98%