3-(2,5-difluorophenyl)propanoic acid

• ChemBase ID: 99361
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: OC(=O)CCc1c(ccc(c1)F)F
• Canonical SMILES: OC(=O)CCc1cc(F)ccc1F
• InChI: InChI=1S/C9H8F2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)
• InChIKey: DURXQDAFKSWAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2,5-difluorophenyl)propanoic acid
• Synonyms: 3-(2,5-Difluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD04116053
• PubChem SID: 162085629
• PubChem CID: 581523

CALCULATED PROPERTIES

• Acid pKa: 3.5174284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3660538
• LogD (pH = 7.4): -1.0291404
• Log P: 2.3409667
• Molar Refractivity: 42.3994 cm^3
• Polarizability: 15.877606 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.189

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%