2-hydroxy-3-phenylpropanoic acid

• ChemBase编号: 102279
• 分子式: C9H10O3
• 平均质量: 166.1739
• 单一同位素质量: 166.06299418
• SMILES: OC(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
• InChIKey: VOXXWSYKYCBWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-phenylpropanoic acid
• IUPAC传统名: β-phenyllactic acid
• 别名: (±)-2-羟基-3-苯基丙酸; DL-α-羟基氢化肉桂酸; DL-β-苯基乳酸; DL-3-苯基乳酸; (±)-3-苯基乳酸; (±)-2-Hydroxy-3-phenylpropionic acid; DL-α-Hydroxyhydrocinnamic acid; DL-β-Phenyllactic acid; DL-3-Phenyllactic acid; DL-2-Hydroxy-3-phenylpropanoic acid; DL-α-Hydroxyhydrocinnamic acid; DL-3-Phenyllactic acid; DL-β-PHENYLLACTIC ACID; (+/-)-2-Hydroxy-3-phenylpropionic acid; (±)-3-Phenyllactic acid

登记号

• CAS号: 828-01-3
• EC号: 212-580-4
• MDL号: MFCD00065928
• Beilstein号: 2209791
• PubChem SID: 24887375; 162088643; 24898830
• PubChem CID: 3848

理论计算性质

• Acid pKa: 4.020981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30485204
• LogD (pH = 7.4): -1.9624155
• Log P: 1.1844969
• 摩尔折射率: 43.4588 cm^3
• 极化性: 16.998539 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

• 熔点: 95-98 °C; 95-98°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• 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
• 安全公开号: 26
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H319
• GHS警示性声明: P305+P351+P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (T); ≥98%; 98+%; 99%
• 级别: purum
• 线性分子式: C6H5CH2CH(OH)COOH

详细说明

MP Biomedicals - 02100943

Purity: 99%
Crystalline

Sigma Aldrich - P7251

包装
1, 10 g in poly bottle
Application
Reagent involved in biological studies of:
• Enantioselectivity of lipase in transesterification1
• Oxidation by glycolate oxidase and catalase2

Sigma Aldrich - 78840

Application
Reagent involved in biological studies of:
• Enantioselectivity of lipase in transesterification1
• Oxidation by glycolate oxidase and catalase2