methyl 2-(4-acetylphenoxy)-2-phenylacetate

• ChemBase ID: 41758
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: C(C(=O)OC)(Oc1ccc(C(=O)C)cc1)c1ccccc1
• Canonical SMILES: COC(=O)C(c1ccccc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H16O4/c1-12(18)13-8-10-15(11-9-13)21-16(17(19)20-2)14-6-4-3-5-7-14/h3-11,16H,1-2H3
• InChIKey: DDMGUTFQAHUPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885949-39-3
• MDL Number: MFCD06200978
• PubChem SID: 162046521
• PubChem CID: 2764102

CALCULATED PROPERTIES

• Acid pKa: 16.255976
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.933529
• LogD (pH = 7.4): 2.933529
• Log P: 2.933529
• Molar Refractivity: 78.1356 cm^3
• Polarizability: 30.61444 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 101 °C; 100-101°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%