methyl 4-(4-fluorophenyl)-2,4-dioxobutanoate

• ChemBase ID: 113707
• Molecular Formular: C11H9FO4
• Molecular Mass: 224.1851632
• Monoisotopic Mass: 224.04848699
• SMILES: C(=O)(CC(=O)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
• InChIKey: PAEDUWHKVNTJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-fluorophenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(4-fluorophenyl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(4-fluorophenyl)-2,4-dioxobutanoate

Database IDs

• CAS Number: 39757-34-1
• MDL Number: MFCD04967387
• PubChem SID: 162099070
• PubChem CID: 4552592

CALCULATED PROPERTIES

• Acid pKa: 8.891415
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2340946
• LogD (pH = 7.4): 2.2204933
• Log P: 2.2342708
• Molar Refractivity: 53.1364 cm^3
• Polarizability: 20.229923 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Partition Coefficient: 1.198
• Hydrophobicity(logP): 1.517

Product Information

• Purity: 95%; 95+%