methyl 4-(2-fluorophenyl)-3-oxobutanoate

• ChemBase ID: 62044
• Molecular Formular: C11H11FO3
• Molecular Mass: 210.2016432
• Monoisotopic Mass: 210.06922243
• SMILES: C(C(=O)OC)C(=O)Cc1c(F)cccc1
• Canonical SMILES: COC(=O)CC(=O)Cc1ccccc1F
• InChI: InChI=1S/C11H11FO3/c1-15-11(14)7-9(13)6-8-4-2-3-5-10(8)12/h2-5H,6-7H2,1H3
• InChIKey: HFVFDTCYGDLQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-fluorophenyl)-3-oxobutanoate
• IUPAC Traditional name: methyl 4-(2-fluorophenyl)-3-oxobutanoate
• Synonyms: 4-(2-Fluoro-phenyl)-3-oxo-butyric acid methyl ester

Database IDs

• MDL Number: MFCD08457131
• PubChem SID: 162027783
• PubChem CID: 43819144

CALCULATED PROPERTIES

• Acid pKa: 10.474746
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3547728
• LogD (pH = 7.4): 2.354412
• Log P: 2.121444
• Molar Refractivity: 52.2463 cm^3
• Polarizability: 20.098938 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false