4-(3,4-difluorophenyl)-4-oxobutanoic acid

• ChemBase ID: 235501
• Molecular Formular: C10H8F2O3
• Molecular Mass: 214.1655264
• Monoisotopic Mass: 214.04415056
• SMILES: c1(cc(c(cc1)F)F)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H8F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
• InChIKey: GYDFFFKCUNUZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01320069
• PubChem SID: 164291411
• PubChem CID: 2758337

CALCULATED PROPERTIES

• Acid pKa: 3.3355255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50793034
• LogD (pH = 7.4): -1.7771707
• Log P: 1.64116
• Molar Refractivity: 47.7869 cm^3
• Polarizability: 17.844814 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.573

Product Information

• Purity: 95%