1-[2-hydroxy(2H4)phenyl](2H3)ethan-1-one

• ChemBase编号: 170074
• 分子式: C8H8O2
• 平均质量: 136.14792
• 单一同位素质量: 136.0524295
• SMILES: c1ccc(c(c1)C(=O)C)O
• Canonical SMILES: CC(=O)c1ccccc1O
• InChI: InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
• InChIKey: JECYUBVRTQDVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy(^2H₄)phenyl](^2H₃)ethan-1-one
• IUPAC传统名: 1-[2-hydroxy(^2H₄)phenyl](^2H₃)ethanone
• 别名: o-Hydroxyhypnone-d7; o-Hydroxyphenyl-d7 Methyl Ketone; Methyl 2-Hydroxyphenyl-d7 Ketone; NSC 16933-d7; NSC 44452-d7; NSC 83568-d7; NSC 9263-d7; o-Acetylphenol-d7; 2-Hydroxyacetophenone-d7

登记号

• CAS号: 1189865-36-8
• PubChem SID: 164225984
• PubChem CID: 45039397

理论计算性质

• Acid pKa: 10.146531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8773183
• LogD (pH = 7.4): 1.8765558
• Log P: 1.877328
• 摩尔折射率: 38.4417 cm^3
• 极化性: 14.687951 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: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid