5-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase编号: 32056
• 分子式: C7H4F3NO2
• 平均质量: 191.1073696
• 单一同位素质量: 191.01941303
• SMILES: c1(cncc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-4(6(12)13)2-11-3-5/h1-3H,(H,12,13)
• InChIKey: RKFDCELCLIZRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC传统名: 5-(trifluoromethyl)pyridine-3-carboxylic acid
• 别名: 5-(Trifluoromethy)pyridine-3-carboxylic acid; 5-(Trifluoromethyl)pyridine-3-carboxylic acid; 5-(Trifluoromethyl)nicotinic acid 97%; 5-(Trifluoromethyl)pyridine-3-carboxylic acid; 5-(trifluoromethyl)nicotinic acid

登记号

• CAS号: 131747-40-5
• MDL号: MFCD07774128
• PubChem SID: 160995363
• PubChem CID: 10976305

理论计算性质

• Acid pKa: 3.786394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50008416
• LogD (pH = 7.4): -2.0106926
• Log P: 1.1027093
• 摩尔折射率: 37.131 cm^3
• 极化性: 13.289102 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%