(2R)-2-hydroxy-2-phenylpropanoic acid

• ChemBase ID: 272327
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: [C@@](C(=O)O)(c1ccccc1)(O)C
• Canonical SMILES: OC(=O)[C@@](c1ccccc1)(O)C
• InChI: InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m1/s1
• InChIKey: NWCHELUCVWSRRS-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-2-phenylpropanoic acid
• IUPAC Traditional name: α-methyl-mandelic acid
• Synonyms: (S)-(+)-Atrolactic acid; (S)-(+)-2-Phenyllactic acid; (S)-(+)-2-Hydroxy-2-phenylpropionic acid; (2R)-2-hydroxy-2-phenylpropanoic acid; (S)-(+)-2-羟基-2-苯丙酸

Database IDs

• CAS Number: 13113-71-8
• MDL Number: MFCD00067699; MFCD00067700
• Beilstein Number: 2208529
• PubChem SID: 164328237
• PubChem CID: 736858

CALCULATED PROPERTIES

• Acid pKa: 3.812778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3612535
• LogD (pH = 7.4): -1.9278667
• Log P: 1.3286015
• Molar Refractivity: 43.4171 cm^3
• Polarizability: 16.992903 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C
• Optical Rotation: +49 (c=2 in water)
• Hydrophobicity(logP): 0.811

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98+%