methyl 2-(4-acetylphenoxy)acetate

• ChemBase ID: 265342
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(COc1ccc(C(=O)C)cc1)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H12O4/c1-8(12)9-3-5-10(6-4-9)15-7-11(13)14-2/h3-6H,7H2,1-2H3
• InChIKey: ISVMGSYGCXYTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-acetylphenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-acetylphenoxy)acetate
• Synonyms: methyl 2-(4-acetylphenoxy)acetate

Database IDs

• MDL Number: MFCD00277863
• PubChem SID: 164321252
• PubChem CID: 241889

CALCULATED PROPERTIES

• Acid pKa: 16.264696
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.99709946
• LogD (pH = 7.4): 0.99709946
• Log P: 0.99709946
• Molar Refractivity: 53.7777 cm^3
• Polarizability: 21.056911 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.419

Product Information

• Purity: 95%