2-(2-hydroxyphenyl)acetic acid

• ChemBase编号: 69866
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: C(=O)(Cc1c(cccc1)O)O
• Canonical SMILES: OC(=O)Cc1ccccc1O
• InChI: InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
• InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)acetic acid
• IUPAC传统名: o-hydroxyphenylacetic acid
• 别名: 邻羟基苯乙酸; 2-羟基苯乙酸; (o-Hydroxyphenyl)acetic Acid; 2-HPAA; 2-Hydroxybenzeneacetic Acid; NSC 62000; 2-Hydroxyphenylacetic acid; 2-Hydroxyphenylacetic acid; o-HYDROXYPHENYLACETIC ACID; 2-(2-hydroxyphenyl)acetic acid; 2-Hydroxyphenylacetic acid; 2-Hydroxyphenylacetic acid 98%

登记号

• CAS号: 614-75-5
• EC号: 210-393-2
• MDL号: MFCD00004323
• Beilstein号: 908000
• PubChem SID: 24895662; 162035591; 24879922
• PubChem CID: 11970

理论计算性质

• Acid pKa: 4.000715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.201422
• LogD (pH = 7.4): -1.8557342
• Log P: 1.3074288
• 摩尔折射率: 39.3465 cm^3
• 极化性: 15.150053 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

• 溶解度: Methanol; Water
• 外观: Off-White Solid
• 熔点: 139-141°C; 145-147 °C; 145-147 °C(lit.); 145-147°C; 146-148°C
• 疏水性(logP): 0.697

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT; Irritant
• 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: false; 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: ≥97.0% (T); 95%; 95+%; 97%; 98%; 99%
• 级别: purum; ReagentPlus®
• 线性分子式: HOC6H4CH2CO2H

详细说明

MP Biomedicals - 02157483

(2-Hydroxyphenylacetic acid)
Crystalline

MP Biomedicals - 05202611

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H49804

包装
10, 25 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H49804.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.