ethyl 4-(3-fluorophenyl)-3-oxobutanoate

• ChemBase ID: 306528
• Molecular Formular: C12H13FO3
• Molecular Mass: 224.2282232
• Monoisotopic Mass: 224.0848725
• SMILES: C(C(=O)OCC)C(=O)Cc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)CC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C12H13FO3/c1-2-16-12(15)8-11(14)7-9-4-3-5-10(13)6-9/h3-6H,2,7-8H2,1H3
• InChIKey: WLQMLHGMFCBMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-fluorophenyl)-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-(3-fluorophenyl)-3-oxobutanoate
• Synonyms: ethyl 4-(3-fluorophenyl)-3-oxobutanoate

Database IDs

• CAS Number: 221121-36-4
• MDL Number: MFCD20502454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7115803
• LogD (pH = 7.4): 2.711186
• Log P: 2.478252
• Molar Refractivity: 56.9949 cm^3
• Polarizability: 21.925097 Å^3
• Polar Surface Area: 43.37 Å^2