2-(4-hydroxyphenyl)acetic acid

• ChemBase编号: 90303
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: OC(=O)Cc1ccc(cc1)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
• InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)acetic acid
• IUPAC传统名: 4-hydroxyphenylacetic acid
• 别名: 4-羟基苯乙酸; 对羟基苯乙酸; p-Hydroxyphenylacetic acid; 4-Hydroxyphenylacetic acid; 2-(4-hydroxyphenyl)acetic acid; 4-Hydroxybenzeneacetic Acid; (4-Hydroxyphenyl)acetic Acid; (p-Hydroxyphenyl)acetic Acid; 2-[4-(Hydroxy)phenyl]acetic Acid; p-Hydroxybenzeneacetic Acid; (4-hydroxyphenyl)acetic acid; 4-(Carboxymethyl)phenol; 4-Hydroxyphenylacetic acid 98%; 4-Hydroxyphenylacetic acid; p-HYDROXYPHENYLACETIC ACID; 4-Hydroxyphenylacetic acid

登记号

• CAS号: 156-38-7
• EC号: 205-851-3
• MDL号: MFCD00004347
• Beilstein号: 1448766
• PubChem SID: 24895664; 24879945; 162077124
• PubChem CID: 127
• CHEBI ID: 18101
• CHEMBL: 1772
• Chemspider ID: 124
• 维基百科标题: 4-Hydroxyphenylacetic_acid

理论计算性质

• Acid pKa: 3.9984367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20359497
• LogD (pH = 7.4): -1.8558893
• Log P: 1.3074288
• 摩尔折射率: 39.3465 cm^3
• 极化性: 15.1498575 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder
• 熔点: 148-150°C; 148-151 °C; 148-151 °C(lit.); 148-151°C; 149 - 151°C; 149-151°C
• 疏水性(logP): 0.747

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Irritant
• RTECS编号: AI2680000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99%; ≥98.0% (T); 95%; 98%; 99%
• 级别: for fluorescence; purum
• 线性分子式: HOC6H4CH2CO2H
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05208583

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151303

Crystalline
Purity: 99+%
For fluorometric determination of oxidative enzymes.

Sigma Aldrich - H50004

包装
25, 100 g in poly bottle
5 g in glass bottle
Application
酚类化合物1和胺类化合物的酰化反应试剂。2

Toronto Research Chemicals - H949060

A compound present in olive oil. An important fine chemical intermediate with broad prospects for application development.

参考文献

• Shu, Y., et al.: Guangdong Huagong, 37, 108 (2010)
• Papadopoulos, G., et al.: J Am Oil Chem Soc, 68, 669 (2010)