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

• ChemBase ID: 249815
• Molecular Formular: C11H9FO4
• Molecular Mass: 224.1851632
• Monoisotopic Mass: 224.04848699
• SMILES: C(=O)(CC(=O)C(=O)OC)c1c(F)cccc1
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccccc1F
• InChI: InChI=1S/C11H9FO4/c1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3
• InChIKey: FJWAJGTYVMQLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323611
• PubChem SID: 164305725
• PubChem CID: 4962708

CALCULATED PROPERTIES

• Acid pKa: 8.253399
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2335057
• LogD (pH = 7.4): 2.1773477
• Log P: 2.2342708
• Molar Refractivity: 53.1364 cm^3
• Polarizability: 20.231943 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%