3-(2,6-difluorophenyl)propanoic acid

• ChemBase ID: 257064
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1(CCC(=O)O)c(F)cccc1F
• Canonical SMILES: OC(=O)CCc1c(F)cccc1F
• InChI: InChI=1S/C9H8F2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: IPPVKMOOEHDWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2,6-difluorophenyl)propanoic acid
• Synonyms: 3-(2,6-difluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD06823978
• PubChem SID: 164312974
• PubChem CID: 18405375

CALCULATED PROPERTIES

• Acid pKa: 3.5201187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36864218
• LogD (pH = 7.4): -1.0283124
• Log P: 2.3409667
• Molar Refractivity: 42.3994 cm^3
• Polarizability: 15.877153 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%