2-acetylphenyl acetate

• ChemBase ID: 60616
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1ccc(c(c1)C(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccccc1C(=O)C
• InChI: InChI=1S/C10H10O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H,1-2H3
• InChIKey: WWEDAIJJBDFOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetylphenyl acetate
• IUPAC Traditional name: 2-acetylphenyl acetate
• Synonyms: 2-Acetylphenyl acetate

Database IDs

• CAS Number: 7250-94-4
• MDL Number: MFCD00017223
• PubChem SID: 162026357
• PubChem CID: 16716

CALCULATED PROPERTIES

• Acid pKa: 15.44945
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1381543
• LogD (pH = 7.4): 1.1381543
• Log P: 1.1381543
• Molar Refractivity: 47.5932 cm^3
• Polarizability: 18.499449 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false