3-(4-hydroxyphenyl)-3-oxopropanoic acid

• ChemBase ID: 246124
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(C(=O)c1ccc(cc1)O)C(=O)O
• Canonical SMILES: OC(=O)CC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,10H,5H2,(H,12,13)
• InChIKey: HRXAQVGNCWFWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-3-oxopropanoic acid
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-3-oxopropanoic acid
• Synonyms: 3-(4-hydroxyphenyl)-3-oxopropanoic acid

Database IDs

• MDL Number: MFCD20653742
• PubChem SID: 164302034
• PubChem CID: 14496584

CALCULATED PROPERTIES

• Acid pKa: 3.4870389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8868148
• LogD (pH = 7.4): -2.4099548
• Log P: 1.1195564
• Molar Refractivity: 44.7858 cm^3
• Polarizability: 17.089752 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.945

Product Information

• Purity: 95%