2-(4-fluorophenyl)(2H4)ethan-1-ol

• ChemBase编号: 169188
• 分子式: C8H9FO
• 平均质量: 140.1548632
• 单一同位素质量: 140.06374313
• SMILES: c1c(ccc(c1)CCO)F
• Canonical SMILES: OCCc1ccc(cc1)F
• InChI: InChI=1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
• InChIKey: MWUVGXCUHWKQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)(^2H₄)ethan-1-ol
• IUPAC传统名: 2-(4-fluorophenyl)(^2H₄)ethanol
• 别名: 4-Fluoro-benzeneethanol-d4; 2-(4-Fluorophenyl)ethyl-d4 Alcohol; 4-Fluorobenzeneethanol-d4; 4-Fluorophenethyl-d4 Alcohol; p-Fluorophenethyl-d4 Alcohol; 4-Fluorophenylethanol-d4

登记号

• PubChem SID: 162263320
• PubChem CID: 46781620

理论计算性质

• Acid pKa: 15.887388
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6372592
• LogD (pH = 7.4): 1.6372592
• Log P: 1.6372592
• 摩尔折射率: 37.8453 cm^3
• 极化性: 14.293992 Å^3
• 极化表面积: 20.23 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; Ethanol; Ether; Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil

详细说明

Toronto Research Chemicals - F595347

Commonly used as a control while testing docking algorithms, also a labelled intermediate in the production of protein A mimetics, serotonin antagonists, and other CNS agents

参考文献

• Graves, A.P., et al.: J. Med. Chem., 48, 3714 (2005)
• Graves, A.P., et al.: J. Mol. Biol., 377, 914 (2005)