1-[2-bromo(2H4)ethyl]-4-fluorobenzene

• ChemBase编号: 169187
• 分子式: C8H8BrF
• 平均质量: 203.0515232
• 单一同位素质量: 201.97934048
• SMILES: c1c(ccc(c1)CCBr)F
• Canonical SMILES: BrCCc1ccc(cc1)F
• InChI: InChI=1S/C8H8BrF/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2
• InChIKey: FLRUNCJXOVYWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-bromo(^2H₄)ethyl]-4-fluorobenzene
• IUPAC传统名: 1-[2-bromo(^2H₄)ethyl]-4-fluorobenzene
• 别名: 1-(2-Bromoethyl-d4)-4-fluoro-benzene; 1-(2-Bromoethyl-d4)-4-fluorobenzene; 1-Bromo-2-(4-fluorophenyl)ethane-d4; 4-(2-Bromoethyl-d4)-1-fluorobenzene; 4-Fluorophenethyl Bromide-d4

登记号

• PubChem SID: 162263319
• PubChem CID: 46781619

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.1773462
• LogD (pH = 7.4): 3.1773462
• Log P: 3.1773462
• 摩尔折射率: 43.8798 cm^3
• 极化性: 16.43726 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

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Liquid

详细说明

Toronto Research Chemicals - F595342

A labelled intermediate in the production of protein A mimetics, serotonin antagonists, and other CNS agents

参考文献

• Kim, D., et al.: J. Med. Chem., 51, 589 (2008)
• Zacharie, B., et al.: Bioorg. Med. Chem. Lett., 19, 242 (2008)