4-(2,5-difluorophenyl)-4-oxobutanoic acid

• ChemBase ID: 244547
• Molecular Formular: C10H8F2O3
• Molecular Mass: 214.1655264
• Monoisotopic Mass: 214.04415056
• SMILES: c1(C(=O)CCC(=O)O)c(ccc(c1)F)F
• Canonical SMILES: OC(=O)CCC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C10H8F2O3/c11-6-1-2-8(12)7(5-6)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
• InChIKey: SNFMCIZLSODNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-difluorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,5-difluorophenyl)-4-oxobutanoic acid
• Synonyms: 4-(2,5-difluorophenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01320107
• PubChem SID: 164300457
• PubChem CID: 20116234

CALCULATED PROPERTIES

• Acid pKa: 3.3606732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48397052
• LogD (pH = 7.4): -1.7713646
• Log P: 1.64116
• Molar Refractivity: 47.7869 cm^3
• Polarizability: 17.849154 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%