phenyl 4-hydroxybenzoate

• ChemBase ID: 74328
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: Oc1ccc(cc1)C(=O)Oc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)Oc1ccccc1
• InChI: InChI=1S/C13H10O3/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9,14H
• InChIKey: GJLNWLVPAHNBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 4-hydroxybenzoate
• IUPAC Traditional name: phenyl 4-hydroxybenzoate
• Synonyms: Phenyl 4-hydroxybenzoate; PHENYL-p-HYDROXYBENZOATE

Database IDs

• CAS Number: 17696-62-7
• MDL Number: MFCD00016467
• PubChem SID: 162039247
• PubChem CID: 87250

CALCULATED PROPERTIES

• Acid pKa: 8.449739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.330632
• LogD (pH = 7.4): 3.294283
• Log P: 3.331116
• Molar Refractivity: 59.8418 cm^3
• Polarizability: 23.07949 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175°C; 176-178°C

Safety Information

• Storage Warning: Irritant