1-(2-hydroxy-4,5-dimethylphenyl)ethan-1-one

• ChemBase编号: 170484
• 分子式: C10H12O2
• 平均质量: 164.20108
• 单一同位素质量: 164.08372962
• SMILES: c1(c(cc(c(c1)C(=O)C)O)C)C
• Canonical SMILES: CC(=O)c1cc(C)c(cc1O)C
• InChI: InChI=1S/C10H12O2/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3
• InChIKey: YXVSURZEXVMUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-4,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(2-hydroxy-4,5-dimethylphenyl)ethanone
• 别名: 2'-羟基-4',5'-二甲基苯乙酮; 2'-Hydroxy-4',5'-dimethylacetophenone; 1-(2-Hydroxy-4,5-dimethylphenyl)ethanone; 2-Acetyl-4,5-dimethylphenol; 4',5'-Dimethyl-2'-hydroxyacetophenone; 2'-Hydroxy-4',5'-dimethylacetophenone

登记号

• CAS号: 36436-65-4
• EC号: 253-035-0
• MDL号: MFCD00002306
• PubChem SID: 164226394
• PubChem CID: 118976

理论计算性质

• Acid pKa: 9.586397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9041355
• LogD (pH = 7.4): 2.9013715
• Log P: 2.9041708
• 摩尔折射率: 48.5241 cm^3
• 极化性: 18.194113 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

• 熔点: 88-90°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - H941470

A hydroxyacetophenone derivative used in the preparation of herbicides as well as chalcone derivatives with antibacterial activity.

参考文献

• Khilya, V.P. et al.: Khim. Geterotsik. Soed., 2, 192 (1986)