2-chloro-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one

• ChemBase编号: 164241
• 分子式: C8H6ClFO2
• 平均质量: 188.5834432
• 单一同位素质量: 188.00403533
• SMILES: c1cc(cc(c1O)C(=O)CCl)F
• Canonical SMILES: Oc1ccc(cc1C(=O)CCl)F
• InChI: InChI=1S/C8H6ClFO2/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,11H,4H2
• InChIKey: MXQGROLAGNLEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(5-fluoro-2-hydroxyphenyl)ethanone
• 别名: 2-Chloro-1-(5-fluoro-2-hydroxyphenyl)ethanone; 2-Chloro-5'-fluoro-2'-hydroxy-acetophenone; 2-chloro-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one

登记号

• CAS号: 2002-75-7
• MDL号: MFCD11857873
• PubChem SID: 162258376
• PubChem CID: 39870790

理论计算性质

• Acid pKa: 9.792845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5573518
• LogD (pH = 7.4): 2.5556324
• Log P: 2.5573738
• 摩尔折射率: 43.4113 cm^3
• 极化性: 16.304964 Å^3
• 极化表面积: 37.3 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; Methanol
• 外观: White Solid
• 疏水性(logP): 2.297

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - C366360

(+)-Nebivolol intermediate.