2-(4-benzoylphenoxy)acetic acid

• ChemBase ID: 228271
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(=O)(c1ccc(OCC(=O)O)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C15H12O4/c16-14(17)10-19-13-8-6-12(7-9-13)15(18)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
• InChIKey: FQPOVZIKEBLFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzoylphenoxy)acetic acid
• IUPAC Traditional name: 4-benzoylphenoxyacetic acid
• Synonyms: (4-Benzoyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 6322-83-4
• MDL Number: MFCD02725448
• PubChem SID: 164284181
• PubChem CID: 80609

CALCULATED PROPERTIES

• Acid pKa: 2.9895043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28077844
• LogD (pH = 7.4): -0.7229137
• Log P: 2.7529109
• Molar Refractivity: 69.1813 cm^3
• Polarizability: 26.848824 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.688

Product Information

• Purity: 95%