3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase编号: 50988
• 分子式: C8H2ClF3N2O2
• 平均质量: 250.5618896
• 单一同位素质量: 249.97568965
• SMILES: c1(c(c(c(nc1)C(=O)O)Cl)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)c(ncc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H2ClF3N2O2/c9-5-3(1-13)4(8(10,11)12)2-14-6(5)7(15)16/h2H,(H,15,16)
• InChIKey: DXJBLSTYOAOYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid
• 别名: 3-Chloro-4-cyano-5-(trifluoromethyl)-2-pyridinecarboxylic acid; 2-Carboxy-3-chloro-4-cyano-5-(trifluoromethyl)pyridine; 3-Chloro-4-cyano-5-(trifluoromethyl)picolinic acid; 3-Chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid

登记号

• MDL号: MFCD14584813
• PubChem SID: 162055751
• PubChem CID: 50853172

理论计算性质

• Acid pKa: 3.192625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14728309
• LogD (pH = 7.4): -1.3097465
• Log P: 2.136996
• 摩尔折射率: 47.2854 cm^3
• 极化性: 17.226318 Å^3
• 极化表面积: 73.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 122 (dec) °C; 122°C(dec); 122(dec.)°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%