2-(4-methoxyphenyl)-2-oxoethyl acetate

• ChemBase ID: 43075
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(c1ccc(cc1)OC)COC(=O)C
• Canonical SMILES: COc1ccc(cc1)C(=O)COC(=O)C
• InChI: InChI=1S/C11H12O4/c1-8(12)15-7-11(13)9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3
• InChIKey: CZNYQWIMWIBATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-oxoethyl acetate
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-oxoethyl acetate
• Synonyms: 2-(4-Methoxyphenyl)-2-oxoethyl acetate

Database IDs

• CAS Number: 58518-78-8
• MDL Number: MFCD00540316
• PubChem SID: 162047838
• PubChem CID: 249264

CALCULATED PROPERTIES

• Acid pKa: 13.903652
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99709946
• LogD (pH = 7.4): 0.9970993
• Log P: 0.99709946
• Molar Refractivity: 53.7777 cm^3
• Polarizability: 21.055809 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%