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

• ChemBase编号: 96357
• 分子式: C12H10BrF3N2O
• 平均质量: 335.1198096
• 单一同位素质量: 333.99285961
• SMILES: n1c(c(c(n1C)Oc1ccccc1)CBr)C(F)(F)F
• Canonical SMILES: BrCc1c(Oc2ccccc2)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H10BrF3N2O/c1-18-11(19-8-5-3-2-4-6-8)9(7-13)10(17-18)12(14,15)16/h2-6H,7H2,1H3
• InChIKey: ZPLVOLPZNXRNTB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 912569-72-3
• MDL号: MFCD09879947
• PubChem SID: 162083006
• PubChem CID: 24229723

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0271196
• LogD (pH = 7.4): 4.02712
• Log P: 4.02712
• 摩尔折射率: 78.9076 cm^3
• 极化性: 25.199633 Å^3
• 极化表面积: 27.05 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: 75.5-77.5°C

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%