1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 159950
• 分子式: C9H7ClF3NO
• 平均质量: 237.6061896
• 单一同位素质量: 237.01682619
• SMILES: c1(c(c(cc(c1)C(=O)C)C(F)(F)F)N)Cl
• Canonical SMILES: CC(=O)c1cc(Cl)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C9H7ClF3NO/c1-4(15)5-2-6(9(11,12)13)8(14)7(10)3-5/h2-3H,14H2,1H3
• InChIKey: GVPVKKWXJXESIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]ethanone
• 别名: 1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]ethanone; 1-(4-AMino-3-chloro-5-(trifluoroMethyl)phenyl)ethanone

登记号

• CAS号: 97760-76-4
• PubChem SID: 162254085
• PubChem CID: 13355511

理论计算性质

• Acid pKa: 15.868799
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1838598
• LogD (pH = 7.4): 2.1838605
• Log P: 2.1838605
• 摩尔折射率: 51.9397 cm^3
• 极化性: 18.425072 Å^3
• 极化表面积: 43.09 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; Methanol
• 外观: Off-White Solid

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - A603575

Mabuterol intermediate.