1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

• ChemBase编号: 9669
• 分子式: C11H5Cl2F3N2O
• 平均质量: 309.0714096
• 单一同位素质量: 307.97310281
• SMILES: c1(c(n(nc1)c1ccc(cc1)Cl)C(F)(F)F)C(=O)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C11H5Cl2F3N2O/c12-6-1-3-7(4-2-6)18-9(11(14,15)16)8(5-17-18)10(13)19/h1-5H
• InChIKey: NEJFCXJQJOAJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
• IUPAC传统名: 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
• 别名: 2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride; 2-(4-Chlorophenyl)-3-(trifluoromethyl)-2H-pyrazole-4-carbonyl chloride; 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride 97%

登记号

• CAS号: 175137-19-6
• MDL号: MFCD00068143
• PubChem SID: 160972976
• PubChem CID: 2736645

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6518695
• LogD (pH = 7.4): 3.6518712
• Log P: 3.6518712
• 摩尔折射率: 66.1904 cm^3
• 极化性: 24.38668 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 52-53°C
• 沸点: 120°C/0.3mm

安全信息

• 保存注意事项: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon
• TSCA收录: false