4-(2,3-dioxopropyl)phenyl acetate

• ChemBase ID: 812580
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C(=O)C(=O)Cc1ccc(cc1)OC(=O)C
• Canonical SMILES: O=CC(=O)Cc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C11H10O4/c1-8(13)15-11-4-2-9(3-5-11)6-10(14)7-12/h2-5,7H,6H2,1H3
• InChIKey: WTTNJGRXXQNHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dioxopropyl)phenyl acetate
• IUPAC Traditional name: 4-(2,3-dioxopropyl)phenyl acetate
• Synonyms: 3-(4-ACETOXYPHENYL)-2-OXOPROPANAL

Database IDs

• CAS Number: 56071-70-6

CALCULATED PROPERTIES

• Acid pKa: 11.854453
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6375511
• LogD (pH = 7.4): 1.637536
• Log P: 1.6375513
• Molar Refractivity: 52.9054 cm^3
• Polarizability: 20.459139 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%