3-(2,4-difluorophenyl)butanoic acid

• ChemBase ID: 242108
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: c1(c(C(CC(=O)O)C)ccc(c1)F)F
• Canonical SMILES: OC(=O)CC(c1ccc(cc1F)F)C
• InChI: InChI=1S/C10H10F2O2/c1-6(4-10(13)14)8-3-2-7(11)5-9(8)12/h2-3,5-6H,4H2,1H3,(H,13,14)
• InChIKey: JROPKMLQQNKNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172895
• PubChem SID: 164298018
• PubChem CID: 43211335

CALCULATED PROPERTIES

• Acid pKa: 3.6966841
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8259756
• LogD (pH = 7.4): -0.6788205
• Log P: 2.6279857
• Molar Refractivity: 46.948 cm^3
• Polarizability: 17.683632 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.588

Product Information

• Purity: 95%