4-acetylphenyl acetate

• ChemBase ID: 123381
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(Oc1ccc(C(=O)C)cc1)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3
• InChIKey: SMIOEQSLJNNKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylphenyl acetate
• IUPAC Traditional name: P-acetoxyacetophenone
• Synonyms: 4-acetylphenyl acetate; 4-Acetylphenyl acetate; 4'-Acetoxyacetophenone; 4-乙酰苯乙酮

Database IDs

• CAS Number: 13031-43-1
• EC Number: 235-894-3
• MDL Number: MFCD00017229
• Beilstein Number: 2093080
• PubChem SID: 162217734
• PubChem CID: 83063

CALCULATED PROPERTIES

• Acid pKa: 16.149277
• 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: 18.496838 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54°C
• Boiling Point: 165-170°C/14mm

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%