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

• ChemBase编号: 79536
• 分子式: C8H7ClO2
• 平均质量: 170.59298
• 单一同位素质量: 170.01345714
• SMILES: O=C(c1cccc(c1O)Cl)C
• Canonical SMILES: CC(=O)c1cccc(c1O)Cl
• InChI: InChI=1S/C8H7ClO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3
• InChIKey: GBWVDQBTXFIIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3-chloro-2-hydroxyphenyl)ethanone
• 别名: 1-(3-Chloro-2-hydroxyphenyl)ethan-1-one; 3'-Chloro-2'-hydroxyacetophenone; 1-(3-chloro-2-hydroxyphenyl)ethan-1-one; 3'-Chloro-2'-hydroxyacetophenone; 1-(3-Chloro-2-hydroxyphenyl)ethanone; 2'-Hydroxy-3-chloroacetophenone; 1-(3-Chloro-2-hydroxy-phenyl)-ethanone; 1-(3-Chloro-2-hydroxyphenyl)ethanone

登记号

• CAS号: 3226-34-4
• MDL号: MFCD00100492
• PubChem SID: 162044299
• PubChem CID: 593414

理论计算性质

• Acid pKa: 7.651317
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4783442
• LogD (pH = 7.4): 2.2901278
• Log P: 2.4813726
• 摩尔折射率: 43.2465 cm^3
• 极化性: 16.586756 Å^3
• 极化表面积: 37.3 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid
• 熔点: 40°C; 48-50°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Harmful/Irritant/Store at -20°C

产品相关信息

• 纯度: 95+%; 97%