4-(3-fluorophenyl)-4-oxobutanoic acid

• ChemBase ID: 243940
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: C(=O)(c1cc(F)ccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1cccc(c1)F
• InChI: InChI=1S/C10H9FO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6H,4-5H2,(H,13,14)
• InChIKey: HHVYNFFVNGZSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3-fluorophenyl)-4-oxobutanoic acid
• Synonyms: 4-(3-fluorophenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01320062
• PubChem SID: 164299850
• PubChem CID: 2759124

CALCULATED PROPERTIES

• Acid pKa: 3.6758788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32364997
• LogD (pH = 7.4): -1.8165728
• Log P: 1.498458
• Molar Refractivity: 47.5705 cm^3
• Polarizability: 18.02281 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%