1-(bromomethyl)-4-phenylbenzene

• ChemBase编号: 52906
• 分子式: C13H11Br
• 平均质量: 247.13044
• 单一同位素质量: 246.00441235
• SMILES: c1ccc(cc1)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H11Br/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: HZQLUIZFUXNFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-4-phenylbenzene
• IUPAC传统名: 1-(bromomethyl)-4-phenylbenzene
• 别名: 4-(Bromomethyl)biphenyl; 4-Biphenylmethylbromide; 4-(Bromomethyl)-1,1'-biphenyl; 4-(Bromomethyl)-1-phenylbenzene; 4-(Bromomethyl)-4-biphenyl; 4-(Bromomethyl)diphenyl; 4-Biphenylylmethyl Bromide; 4-Phenylbenzyl Bromide; NSC 86143; p-Phenylbenzyl Bromide; 4-BROMOMETHYLBIPHENYL

登记号

• CAS号: 2567-29-5
• MDL号: MFCD00017869
• PubChem SID: 162057669
• PubChem CID: 257716

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.3932085
• LogD (pH = 7.4): 4.3932085
• Log P: 4.3932085
• 摩尔折射率: 64.0446 cm^3
• 极化性: 25.651972 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: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%

详细说明

Toronto Research Chemicals - B685295

4-(Bromomethyl)biphenyl is a biphenyl derivative used in the preparation of various pharmaceutical compounds such as protein tyrosine phosphatase 1B inhibitors. 4-(Bromomethyl)biphenyl is useful as as atom transfer radical polymerization initiator.

参考文献

• Xie, J. et al.: Bioorg. Med. Chem. Lett., 21, 4306 (2011)