1,3-dibromo-2-methyl-5-trifluoromethanesulfonylbenzene

• ChemBase编号: 290962
• 分子式: C8H5Br2F3O2S
• 平均质量: 381.9923096
• 单一同位素质量: 379.83290906
• SMILES: O=S(=O)(c1cc(Br)c(C)c(Br)c1)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)c1cc(Br)c(c(c1)Br)C)(F)F
• InChI: InChI=1S/C8H5Br2F3O2S/c1-4-6(9)2-5(3-7(4)10)16(14,15)8(11,12)13/h2-3H,1H3
• InChIKey: QDGQQIQWVGDVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dibromo-2-methyl-5-trifluoromethanesulfonylbenzene
• IUPAC传统名: 1,3-dibromo-2-methyl-5-trifluoromethanesulfonylbenzene
• 别名: 1,3-Dibromo-2-methyl-5-((trifluoromethyl)sulfonyl)benzene

登记号

• CAS号: 1150271-31-0
• PubChem SID: 180676493
• PubChem CID: 46739460

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.972892
• LogD (pH = 7.4): 4.972892
• Log P: 4.972892
• 摩尔折射率: 60.1784 cm^3
• 极化性: 23.951954 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%