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

• ChemBase编号: 7589
• 分子式: C11H6ClF3N2O
• 平均质量: 274.6263496
• 单一同位素质量: 274.01207516
• SMILES: c1cccc(c1)n1c(c(cn1)C(=O)Cl)C(F)(F)F
• Canonical SMILES: ClC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H6ClF3N2O/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7/h1-6H
• InChIKey: FSZPLNSWCMTQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
• IUPAC传统名: 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
• 别名: 1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride; 1-Phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl chloride; 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride 97%

登记号

• CAS号: 175137-14-1
• MDL号: MFCD00068139
• PubChem SID: 160970896
• PubChem CID: 2776445

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0478249
• LogD (pH = 7.4): 3.0478265
• Log P: 3.0478265
• 摩尔折射率: 61.3856 cm^3
• 极化性: 22.407259 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: 40-41°C
• 沸点: 110°C/0.2mm

安全信息

• 保存注意事项: CORROSIVE; Corrosive
• TSCA收录: false

产品相关信息

• 纯度: 97%