3-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 69663
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(CC(c1ccccc1)O)O
• Canonical SMILES: OC(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)
• InChIKey: AYOLELPCNDVZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: 3-hydroxy-3-phenylpropanoic acid
• Synonyms: 3-Hydroxy-3-phenylpropanoic acid

Database IDs

• CAS Number: 3480-87-3
• MDL Number: MFCD00137907
• PubChem SID: 162035389
• PubChem CID: 92959

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

• Hydrophobicity(logP): 0.623

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%