3-(2-fluorophenyl)-2-oxopropanoic acid

• ChemBase ID: 266629
• Molecular Formular: C9H7FO3
• Molecular Mass: 182.1484832
• Monoisotopic Mass: 182.0379223
• SMILES: C(=O)(C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C9H7FO3/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: PKNVWVOGBVSFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-2-oxopropanoic acid
• IUPAC Traditional name: 3-(2-fluorophenyl)-2-oxopropanoic acid
• Synonyms: 3-(2-fluorophenyl)-2-oxopropanoic acid

Database IDs

• MDL Number: MFCD08275135
• PubChem SID: 164322539
• PubChem CID: 10464943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60631883
• LogD (pH = 7.4): -1.451875
• Log P: 2.0429158
• Molar Refractivity: 42.928 cm^3
• Polarizability: 16.22398 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.7904809

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.667

Product Information

• Purity: 95%