5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 40737
• 分子式: C6H4ClF3N2O2
• 平均质量: 228.5563696
• 单一同位素质量: 227.99133972
• SMILES: c1(c(c(n(n1)C)Cl)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
• InChIKey: IKGVBNQPAJOSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• 别名: 4-Carboxy-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid 97%; 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

登记号

• CAS号: 128455-63-0
• MDL号: MFCD00215443
• PubChem SID: 162045500
• PubChem CID: 2773806

理论计算性质

• Acid pKa: 3.1817412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.653032
• LogD (pH = 7.4): -1.8071655
• Log P: 1.6414429
• 摩尔折射率: 52.6252 cm^3
• 极化性: 15.000545 Å^3
• 极化表面积: 55.12 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: 200 - 202 °C; 200-202°C

安全信息

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

产品相关信息

• 纯度: >95%; 97%