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

• ChemBase ID: 257086
• Molecular Formular: C9H7FO3
• Molecular Mass: 182.1484832
• Monoisotopic Mass: 182.0379223
• SMILES: C(=O)(C(=O)Cc1cc(F)ccc1)O
• Canonical SMILES: Fc1cccc(c1)CC(=O)C(=O)O
• InChI: InChI=1S/C9H7FO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: GTMNJUMHHOHBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09729862
• PubChem SID: 164312996
• PubChem CID: 16783163

CALCULATED PROPERTIES

• Acid pKa: 2.7903626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60642177
• LogD (pH = 7.4): -1.451884
• Log P: 2.0429158
• Molar Refractivity: 42.928 cm^3
• Polarizability: 16.22408 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.042

Product Information

• Purity: 95%