2-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 102279
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: β-phenyllactic acid
• Synonyms: (±)-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; (±)-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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 4.020981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30485204
• LogD (pH = 7.4): -1.9624155
• Log P: 1.1844969
• Molar Refractivity: 43.4588 cm^3
• Polarizability: 16.998539 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98 °C; 95-98°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319
• GHS Precautionary statements: P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); ≥98%; 98+%; 99%
• Grade: purum
• Linear Formula: C6H5CH2CH(OH)COOH

DETAILS

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