6-chloro-2-iodo-3-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase编号: 97953
• 分子式: C7H2ClF3INO2
• 平均质量: 351.4489596
• 单一同位素质量: 350.87708865
• SMILES: n1c(cc(c(c1I)C(F)(F)F)C(=O)O)Cl
• Canonical SMILES: Clc1nc(I)c(c(c1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C7H2ClF3INO2/c8-3-1-2(6(14)15)4(5(12)13-3)7(9,10)11/h1H,(H,14,15)
• InChIKey: IJSAPYIPYDJBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-iodo-3-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC传统名: 6-chloro-2-iodo-3-(trifluoromethyl)pyridine-4-carboxylic acid
• 别名: 2-Chloro-6-iodo-5-(trifluoromethyl)pyridine-4-carboxylic acid; 2-Chloro-6-iodo-5-(trifluoromethyl)isonicotinic acid

登记号

• MDL号: MFCD01862017
• PubChem SID: 162084430
• PubChem CID: 2773793

理论计算性质

• Acid pKa: 3.4428332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.030198
• LogD (pH = 7.4): -0.31492537
• Log P: 3.0767586
• 摩尔折射率: 56.0677 cm^3
• 极化性: 21.071901 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