4-(2-phenylethoxy)benzoic acid

• ChemBase ID: 37346
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1(ccc(cc1)C(=O)O)OCCc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)13-6-8-14(9-7-13)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: FRQLEOHJRISXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethoxy)benzoic acid
• IUPAC Traditional name: 4-(2-phenylethoxy)benzoic acid
• Synonyms: 4-(2-Phenylethoxy)benzoic acid

Database IDs

• CAS Number: 30762-06-2
• MDL Number: MFCD06662497
• PubChem SID: 161000653
• PubChem CID: 283540

CALCULATED PROPERTIES

• Acid pKa: 4.362027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.319567
• LogD (pH = 7.4): 0.5693109
• Log P: 3.486292
• Molar Refractivity: 69.145 cm^3
• Polarizability: 26.524254 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