3-hydroxy-2-phenylpropanoic acid

• ChemBase编号: 89400
• 分子式: C9H10O3
• 平均质量: 166.1739
• 单一同位素质量: 166.06299418
• SMILES: OCC(c1ccccc1)C(=O)O
• Canonical SMILES: OCC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
• InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-phenylpropanoic acid
• IUPAC传统名: (+-)-tropic acid; tropic acid
• 别名: DL-托品酸; α-羟甲基苯乙酸; 3-羟基-2-苯基丙酸; 托品酸; 3-hydroxy-2-phenylpropanoic acid; 3-Hydroxy-2-phenylpropionic acid; 2-Phenylhydracrylic acid; DL-Tropic acid 98%; 2-Phenylhydroacrylic acid; DL-TROPIC ACID; DL-3-Hydroxy-2-phenylpropionic acid; DL-Tropic acid; Tropate; Tropic acid; Tropic acid

登记号

• CAS号: 552-63-6; 529-64-6
• EC号: 208-465-3
• MDL号: MFCD00004255
• Beilstein号: 2209199
• 默克索引号: 149779
• PubChem SID: 24900574; 24889904; 162076280
• PubChem CID: 10726
• 维基百科标题: Tropic_acid

理论计算性质

• Acid pKa: 4.3002715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35107973
• LogD (pH = 7.4): -2.0895865
• Log P: 0.87320924
• 摩尔折射率: 43.7148 cm^3
• 极化性: 16.996809 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: methanol: soluble0.1 g/mL, clear
• 熔点: 116-118 °C; 116-118 °C(lit.); 116-120°C; 117-119°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (T); 98%; 99%
• 级别: purum
• 线性分子式: C6H5CH(CH2OH)CO2H
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02103138

Crystalline

Sigma Aldrich - T89206

包装
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T89206.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.