2-(3,4-difluorophenyl)propanoic acid

• ChemBase ID: 282740
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1(cc(c(cc1)F)F)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C9H8F2O2/c1-5(9(12)13)6-2-3-7(10)8(11)4-6/h2-5H,1H3,(H,12,13)
• InChIKey: JVOHBPFLXAVCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)propanoic acid
• IUPAC Traditional name: 2-(3,4-difluorophenyl)propanoic acid
• Synonyms: 2-(3,4-difluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD11036857
• PubChem SID: 180668271
• PubChem CID: 20668528

CALCULATED PROPERTIES

• Acid pKa: 3.3912892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34348282
• LogD (pH = 7.4): -0.9657167
• Log P: 2.4393842
• Molar Refractivity: 42.3729 cm^3
• Polarizability: 15.87375 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.939

Product Information

• Purity: 95%