4-propanoylbenzoic acid

• ChemBase ID: 238543
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(c1ccc(C(=O)CC)cc1)O
• Canonical SMILES: CCC(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H10O3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: MQZBJHMHKZVYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propanoylbenzoic acid
• IUPAC Traditional name: 4-propanoylbenzoic acid
• Synonyms: 4-propanoylbenzoic acid

Database IDs

• MDL Number: MFCD02260861
• PubChem SID: 164294453
• PubChem CID: 20202

CALCULATED PROPERTIES

• Acid pKa: 3.7769392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16454072
• LogD (pH = 7.4): -1.3838092
• Log P: 1.8890121
• Molar Refractivity: 48.3439 cm^3
• Polarizability: 18.243015 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.118

Product Information

• Purity: 95%