ethyl 3-(4-fluoro-3-methylphenyl)-3-oxopropanoate

• ChemBase ID: 273831
• Molecular Formular: C12H13FO3
• Molecular Mass: 224.2282232
• Monoisotopic Mass: 224.0848725
• SMILES: C(C(=O)c1cc(c(cc1)F)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C12H13FO3/c1-3-16-12(15)7-11(14)9-4-5-10(13)8(2)6-9/h4-6H,3,7H2,1-2H3
• InChIKey: LSARTPXNGZTAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-fluoro-3-methylphenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(4-fluoro-3-methylphenyl)-3-oxopropanoate
• Synonyms: ethyl 3-(4-fluoro-3-methylphenyl)-3-oxopropanoate

Database IDs

• MDL Number: MFCD07783536
• PubChem SID: 164329741
• PubChem CID: 52191622

CALCULATED PROPERTIES

• Molar Refractivity: 57.5802 cm^3
• Polarizability: 21.83475 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.614302
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5819438
• LogD (pH = 7.4): 2.5816822
• Log P: 2.581947

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.599

Product Information

• Purity: 95%