3-[4-(acetyloxy)phenyl]benzoic acid

• ChemBase ID: 228340
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(=O)(c1cc(c2ccc(OC(=O)C)cc2)ccc1)O
• Canonical SMILES: CC(=O)Oc1ccc(cc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H12O4/c1-10(16)19-14-7-5-11(6-8-14)12-3-2-4-13(9-12)15(17)18/h2-9H,1H3,(H,17,18)
• InChIKey: ZUGFBMFSKBFSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(acetyloxy)phenyl]benzoic acid
• IUPAC Traditional name: 3-[4-(acetyloxy)phenyl]benzoic acid
• Synonyms: 4'-Acetoxy-biphenyl-3-carboxylic acid

Database IDs

• CAS Number: 300675-38-1
• MDL Number: MFCD00718826
• PubChem SID: 164284250
• PubChem CID: 611718

CALCULATED PROPERTIES

• Acid pKa: 3.9990857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3749554
• LogD (pH = 7.4): -0.27427918
• Log P: 2.885315
• Molar Refractivity: 69.5828 cm^3
• Polarizability: 28.01713 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.166

Product Information

• Purity: 95%