2-chloro-1-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 169170
• 分子式: C8H6ClFO
• 平均质量: 172.5840432
• 单一同位素质量: 172.00912071
• SMILES: c1cc(cc(c1)C(=O)CCl)F
• Canonical SMILES: ClCC(=O)c1cccc(c1)F
• InChI: InChI=1S/C8H6ClFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
• InChIKey: XGRNMEBMWPBPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(3-fluorophenyl)ethanone
• 别名: 2-Chloro-1-(3-fluorophenyl)ethanone; α-Chloro-3'-fluoroacetophenone; m-Fluorophenacyl Chloride; 3-Fluorophenacyl Chloride; 2-Chloro-5-fluoroacetophenone

登记号

• CAS号: 53688-18-9; 2965-16-4
• PubChem SID: 162263302
• PubChem CID: 22248838

理论计算性质

• Acid pKa: 15.130263
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2109392
• LogD (pH = 7.4): 2.2109392
• Log P: 2.2109392
• 摩尔折射率: 41.4304 cm^3
• 极化性: 15.623036 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - F595180

3-Fluorophenacyl Chloride is 3-fluoro substituted α-chloro acetophenone used as a synthetic intermediate for neurologically active pharmaceutical compounds.

参考文献

• Nozawa, D. et al.: Bioorg. Med. Chem., 15, 1989 (2007)