4-bromo-1-(bromomethyl)-2-chlorobenzene

• ChemBase编号: 162764
• 分子式: C7H5Br2Cl
• 平均质量: 284.3756
• 单一同位素质量: 281.84465184
• SMILES: c1c(ccc(c1Cl)CBr)Br
• Canonical SMILES: BrCc1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H5Br2Cl/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
• InChIKey: DYPSDTOQOSPYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-1-(bromomethyl)-2-chlorobenzene
• IUPAC传统名: 4-bromo-1-(bromomethyl)-2-chlorobenzene
• 别名: 4-Bromo-1-(bromomethyl)-2-chlorobenzene; 4-Bromo-2-chlorobenzyl Bromide; 4-Bromo-1-bromomethyl-2-chlorobenzene; 4-Bromo-1-(bromomethyl)-2-chlorobenzene

登记号

• CAS号: 89720-77-4
• MDL号: MFCD15526905
• PubChem SID: 162256899
• PubChem CID: 21914486

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.1187806
• LogD (pH = 7.4): 4.1187806
• Log P: 4.1187806
• 摩尔折射率: 51.336 cm^3
• 极化性: 19.871376 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - B680610

4-Bromo-1-bromomethyl-2-chlorobenzene is used in the preparation of selective aldose reductase inhibitors.

参考文献

• Sahoo, P. et al.: Eur. J. Med. Chem., 45, 909 (2010)