2-phenylethyl 3-hydroxybenzoate

• ChemBase ID: 21909
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(c1cc(O)ccc1)OCCc1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)OCCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-14-8-4-7-13(11-14)15(17)18-10-9-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2
• InChIKey: PCFBUQIVFWSZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 3-hydroxybenzoate
• IUPAC Traditional name: 2-phenylethyl 3-hydroxybenzoate
• Synonyms: Phenethyl 3-hydroxybenzoate

Database IDs

• MDL Number: MFCD08727984
• PubChem SID: 160985216
• PubChem CID: 13505355

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.6861928
• LogD (pH = 7.4): 3.6784961
• Log P: 3.6862917
• Molar Refractivity: 69.4318 cm^3
• Polarizability: 26.785376 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.139072
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false