ethyl 2-(4-hydroxyphenyl)acetate

• ChemBase编号: 52434
• 分子式: C10H12O3
• 平均质量: 180.20048
• 单一同位素质量: 180.07864424
• SMILES: c1(ccc(cc1)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C10H12O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
• InChIKey: HYUPPKVFCGIMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-hydroxyphenyl)acetate
• IUPAC传统名: ethyl 2-(4-hydroxyphenyl)acetate
• 别名: 4-羟基苯基乙酸乙酯; Ethyl 4-hydroxyphenylacetate; 4-Hydroxyphenylacetic Acid Ethyl Ester; 4-Hydroxybenzeneacetic Acid Ethyl Ester; (p-Hydroxyphenyl)acetic Acid Ethyl Ester; 2-(4-Hydroxyphenyl)acetic Acid Ethyl Ester; Ethyl (p-Hydroxyphenyl)acetate; Ethyl 2-(p-Hydroxyphenyl)acetate; Ethyl 4-hydroxyphenylacetate; Ethyl 2-(4-hydroxyphenyl)acetate; Ethyl 2-(4-hydroxyphenyl)acetate

登记号

• CAS号: 17138-28-2
• EC号: 241-197-5
• MDL号: MFCD00016491
• PubChem SID: 162057197
• PubChem CID: 28310

理论计算性质

• Acid pKa: 9.496424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8100872
• LogD (pH = 7.4): 1.8066866
• Log P: 1.8101308
• 摩尔折射率: 48.8642 cm^3
• 极化性: 19.065287 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

• 熔点: 36-38°C; 36-38°C; 38-40°C
• 沸点: 110°C/1mm; 187-189°C/20mm; 187-189°C/20mm

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false; 是

产品相关信息

• 纯度: 97%; 98%

详细说明

Toronto Research Chemicals - E919080

A useful synthetic intermediate for the preparation of novel antiinflammatory agents.