1-[4-(benzyloxy)-2-hydroxyphenyl]ethan-1-one

• ChemBase编号: 170273
• 分子式: C15H14O3
• 平均质量: 242.26986
• 单一同位素质量: 242.09429431
• SMILES: c1cccc(c1)COc1ccc(c(c1)O)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1O)OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c1-11(16)14-8-7-13(9-15(14)17)18-10-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3
• InChIKey: AGQNLHOTLJFJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)-2-hydroxyphenyl]ethan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)-2-hydroxyphenyl]ethanone
• 别名: 1-[2-Hydroxy-4-(phenylmethoxy)phenyl]-ethanone; 1-(4-Benzyloxy-2-hydroxyphenyl)ethanone; 2'-Hydroxy-4'-(benzyloxy)acetophenone; 2-Hydroxy-4-(phenylmethoxy)acetophenone; 4'-(Benzyloxy)-2'-hydroxyacetophenone; 4'-(Benzyloxy)resacetophenone; NSC 211460; 2-Hydroxy-4-benzyloxyacetophenone; 1-(4-(Benzyloxy)-2-hydroxyphenyl)ethanone

登记号

• CAS号: 29682-12-0
• MDL号: MFCD00054612
• PubChem SID: 164226183
• PubChem CID: 309257

理论计算性质

• Acid pKa: 10.0427065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4441175
• LogD (pH = 7.4): 3.4431498
• Log P: 3.44413
• 摩尔折射率: 69.5175 cm^3
• 极化性: 26.77439 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 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: White Solid
• 熔点: 104-106°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - H829860

Isolated from Gnetum ula.