2-(2,6-difluorophenyl)propanoic acid

• ChemBase ID: 245122
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1(C(C(=O)O)C)c(F)cccc1F
• Canonical SMILES: CC(c1c(F)cccc1F)C(=O)O
• InChI: InChI=1S/C9H8F2O2/c1-5(9(12)13)8-6(10)3-2-4-7(8)11/h2-5H,1H3,(H,12,13)
• InChIKey: JEOKHTAAVBOFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)propanoic acid
• IUPAC Traditional name: 2-(2,6-difluorophenyl)propanoic acid
• Synonyms: 2-(2,6-difluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD11036843
• PubChem SID: 164301032
• PubChem CID: 11030518

CALCULATED PROPERTIES

• Acid pKa: 3.3887804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34108534
• LogD (pH = 7.4): -0.96634
• Log P: 2.4393842
• Molar Refractivity: 42.3729 cm^3
• Polarizability: 15.875476 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.009

Product Information

• Purity: 95%