1-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzene

• ChemBase编号: 98593
• 分子式: C8H5Br2F3
• 平均质量: 317.9285096
• 单一同位素质量: 315.87100882
• SMILES: BrCc1c(cccc1C(F)(F)F)Br
• Canonical SMILES: BrCc1c(Br)cccc1C(F)(F)F
• InChI: InChI=1S/C8H5Br2F3/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2
• InChIKey: HMPNGWMCGUPJFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzene
• IUPAC传统名: 1-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzene
• 别名: 3-Bromo-2-(bromomethyl)benzotrifluoride; 1-Bromo-2-(bromomethyl)-3-(trifluoromethyl)benzene; 2-Bromo-6-(trifluoromethyl)benzyl bromide

登记号

• CAS号: 69902-84-7
• MDL号: MFCD12026460
• PubChem SID: 162084993
• PubChem CID: 22754136

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.3925843
• LogD (pH = 7.4): 4.3925843
• Log P: 4.3925843
• 摩尔折射率: 52.5049 cm^3
• 极化性: 19.552408 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold