methyl 3-acetylbenzoate

• ChemBase ID: 88480
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O=C(c1cc(ccc1)C(=O)C)OC
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H10O3/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-6H,1-2H3
• InChIKey: NCNUIUIDKJSGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetylbenzoate
• IUPAC Traditional name: methyl 3-acetylbenzoate
• Synonyms: 3-Acetyl-benzoic acid methyl ester; 3-(Methoxycarbonyl)acetophenone; 1-[3-(Methoxycarbonyl)phenyl]ethan-1-one; Methyl 3-acetylbenzoate

Database IDs

• CAS Number: 21860-07-1
• MDL Number: MFCD09475799
• PubChem SID: 162075426
• PubChem CID: 15094405

CALCULATED PROPERTIES

• Acid pKa: 15.833922
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5343703
• LogD (pH = 7.4): 1.5343703
• Log P: 1.5343703
• Molar Refractivity: 48.4861 cm^3
• Polarizability: 18.489965 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46°C

Safety Information

• Storage Warning: Irritant