(3R)-3-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 246561
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(C(=O)O)[C@H](c1ccccc1)O
• Canonical SMILES: O[C@@H](c1ccccc1)CC(=O)O
• InChI: InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
• InChIKey: AYOLELPCNDVZKZ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: (3R)-3-hydroxy-3-phenylpropanoic acid
• Synonyms: (R)-(+)-3-Hydroxy-3-phenylpropionic acid; (3R)-3-hydroxy-3-phenylpropanoic acid; (R)-(+)-3-羟基-3-苯丙酸

Database IDs

• CAS Number: 2768-42-5
• MDL Number: MFCD00145219
• Beilstein Number: 3197772
• PubChem SID: 164302471
• PubChem CID: 6950815

CALCULATED PROPERTIES

• Acid pKa: 4.3704977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17820908
• LogD (pH = 7.4): -1.9299093
• Log P: 0.9806592
• Molar Refractivity: 43.3281 cm^3
• Polarizability: 16.99465 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 118-121°C
• Optical Rotation: +22 (c=4 in methanol)
• Hydrophobicity(logP): 0.623

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98+%