2-fluoro-4-methyl-1-phenylbenzene

• ChemBase编号: 169151
• 分子式: C13H11F
• 平均质量: 186.2248432
• 单一同位素质量: 186.08447857
• SMILES: c1cccc(c1)c1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C13H11F/c1-10-7-8-12(13(14)9-10)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: ISXHZIQXRZTNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-methyl-1-phenylbenzene
• IUPAC传统名: 2-fluoro-4-methyl-1-phenylbenzene
• 别名: 2-Fluoro-4-methyl-1,1'-biphenyl; 2-Fluoro-4-methylbiphenyl

登记号

• CAS号: 69168-29-2
• PubChem SID: 162263283
• PubChem CID: 10899366

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.2765946
• LogD (pH = 7.4): 4.2765946
• Log P: 4.2765946
• 摩尔折射率: 56.4518 cm^3
• 极化性: 22.757816 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

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Hexane; Methanol
• 外观: Colourless Oil
• 沸点: 90-92°C/1mmHg.

详细说明

Toronto Research Chemicals - F593625

2-Fluoro-4-methylbiphenyl is used in the preparation of the analgesic Flurbiprofen (F598700).

参考文献

• Bertenshaw, S., et al.: Bioorg. Med. Chem. Lett., 6, 2827 (1996)
• Lazer, E., et al.: J. Med. Chem., 40, 980 (1996)