4-(2,5-difluorophenyl)butanoic acid

• ChemBase ID: 244244
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: c1(c(ccc(c1)F)F)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1cc(F)ccc1F
• InChI: InChI=1S/C10H10F2O2/c11-8-4-5-9(12)7(6-8)2-1-3-10(13)14/h4-6H,1-3H2,(H,13,14)
• InChIKey: YOAQSNJATYPYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06810479
• PubChem SID: 164300154
• PubChem CID: 28744244

CALCULATED PROPERTIES

• Acid pKa: 3.7083967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99484056
• LogD (pH = 7.4): -0.51653576
• Log P: 2.7855353
• Molar Refractivity: 47.0004 cm^3
• Polarizability: 17.684477 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.568

Product Information

• Purity: 95%