4-(4-acetylphenoxy)benzoic acid

• ChemBase ID: 244500
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(=O)(c1ccc(Oc2ccc(C(=O)C)cc2)cc1)O
• Canonical SMILES: CC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H12O4/c1-10(16)11-2-6-13(7-3-11)19-14-8-4-12(5-9-14)15(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: LHEPPRQWRSYLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylphenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-acetylphenoxy)benzoic acid
• Synonyms: 4-(4-acetylphenoxy)benzoic acid

Database IDs

• MDL Number: MFCD00570558
• PubChem SID: 164300410
• PubChem CID: 60723234

CALCULATED PROPERTIES

• Acid pKa: 4.2986903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4629941
• LogD (pH = 7.4): -0.27518335
• Log P: 2.6887634
• Molar Refractivity: 69.9578 cm^3
• Polarizability: 26.717468 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.422

Product Information

• Purity: 95%