tetrafluoropyridine-4-carboxylic acid

• ChemBase编号: 43019
• 分子式: C6HF4NO2
• 平均质量: 195.0712528
• 单一同位素质量: 194.99434116
• SMILES: c1(c(c(nc(c1F)F)F)F)C(=O)O
• Canonical SMILES: Fc1nc(F)c(c(c1F)C(=O)O)F
• InChI: InChI=1S/C6HF4NO2/c7-2-1(6(12)13)3(8)5(10)11-4(2)9/h(H,12,13)
• InChIKey: AMMDBAYDZHUEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tetrafluoropyridine-4-carboxylic acid
• IUPAC传统名: tetrafluoropyridine-4-carboxylic acid
• 别名: 2,3,5,6-Tetrafluoroisonicotinic acid; 2,3,5,6-Tetrafluoropyridine-4-carboxylic acid; 2,3,5,6-Tetrafluoroisonicotinic acid; 4-Carboxy-2,3,5,6-tetrafluoropyridine; Perfluoroisonicotinic acid

登记号

• CAS号: 2875-10-7
• MDL号: MFCD01320762
• PubChem SID: 162047782
• PubChem CID: 2776758

理论计算性质

• Acid pKa: 5.0984263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2254822
• LogD (pH = 7.4): -0.50694567
• Log P: 1.7718254
• 摩尔折射率: 34.0523 cm^3
• 极化性: 11.484839 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 98-100°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%