2-phenylethyl 4-hydroxybenzoate

• ChemBase ID: 21900
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(c1ccc(cc1)O)OCCc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)OCCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-14-8-6-13(7-9-14)15(17)18-11-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2
• InChIKey: PVOSMOVHDHSYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 4-hydroxybenzoate
• IUPAC Traditional name: 2-phenylethyl 4-hydroxybenzoate
• Synonyms: Phenethyl 4-hydroxybenzoate

Database IDs

• MDL Number: MFCD08559391
• PubChem SID: 160985207
• PubChem CID: 11977778

CALCULATED PROPERTIES

• Acid pKa: 8.499749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6858604
• LogD (pH = 7.4): 3.653313
• Log P: 3.6862917
• Molar Refractivity: 69.4318 cm^3
• Polarizability: 26.784815 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false