2-(4-acetylphenyl)acetic acid

• ChemBase ID: 257299
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(Cc1ccc(C(=O)C)cc1)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H10O3/c1-7(11)9-4-2-8(3-5-9)6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: DQGDHZGCMKDNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenyl)acetic acid
• IUPAC Traditional name: (4-acetylphenyl)acetic acid
• Synonyms: (4-acetylphenyl)acetic acid

Database IDs

• CAS Number: 7398-52-9
• MDL Number: MFCD00021760
• PubChem SID: 164313209
• PubChem CID: 11469398

CALCULATED PROPERTIES

• Acid pKa: 3.9897327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35070005
• LogD (pH = 7.4): -1.9962878
• Log P: 1.1686416
• Molar Refractivity: 47.7684 cm^3
• Polarizability: 18.267607 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.853

Product Information

• Purity: 95%