1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

• ChemBase编号: 96829
• 分子式: C12H8ClF3N2O2
• 平均质量: 304.6523296
• 单一同位素质量: 304.02263985
• SMILES: n1c(c(c(n1C)Oc1ccccc1)C(=O)Cl)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Oc1ccccc1)C(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O2/c1-18-11(20-7-5-3-2-4-6-7)8(10(13)19)9(17-18)12(14,15)16/h2-6H,1H3
• InChIKey: SNBCZQCICOQZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
• IUPAC传统名: 1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
• 别名: 1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride; 1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride 97%

登记号

• CAS号: 921939-09-5
• MDL号: MFCD09879946
• PubChem SID: 162083475
• PubChem CID: 24229722

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4452953
• LogD (pH = 7.4): 3.4452953
• Log P: 3.4452953
• 摩尔折射率: 77.1719 cm^3
• 极化性: 24.364685 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 44.5-46.5°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%