3-acetylphenyl acetate

• ChemBase ID: 92273
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O=C(c1cc(ccc1)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H10O3/c1-7(11)9-4-3-5-10(6-9)13-8(2)12/h3-6H,1-2H3
• InChIKey: OTHYPAMNTUGKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetylphenyl acetate
• IUPAC Traditional name: 3-acetylphenyl acetate
• Synonyms: 3-Acetylphenyl acetate; 3'-Acetoxyacetophenone

Database IDs

• CAS Number: 2454-35-5
• MDL Number: MFCD00017227
• PubChem SID: 162078971
• PubChem CID: 75563

CALCULATED PROPERTIES

• Acid pKa: 15.912101
• 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: 18.497297 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%