4,4-difluorobutanoic acid

• ChemBase ID: 282906
• Molecular Formular: C4H6F2O2
• Molecular Mass: 124.0860464
• Monoisotopic Mass: 124.03358587
• SMILES: C(=O)(CCC(F)F)O
• Canonical SMILES: FC(CCC(=O)O)F
• InChI: InChI=1S/C4H6F2O2/c5-3(6)1-2-4(7)8/h3H,1-2H2,(H,7,8)
• InChIKey: KATHHSJRHUEROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluorobutanoic acid
• IUPAC Traditional name: 4,4-difluorobutanoic acid
• Synonyms: 4,4-difluorobutanoic acid

Database IDs

• MDL Number: MFCD11110319
• PubChem SID: 180668437
• PubChem CID: 21122143

CALCULATED PROPERTIES

• Acid pKa: 3.870491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2213333
• LogD (pH = 7.4): -2.8157701
• Log P: 0.41281646
• Molar Refractivity: 22.1788 cm^3
• Polarizability: 8.492291 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.01

Product Information

• Purity: 95%