2-(3,4-difluorophenoxy)propanoic acid

• ChemBase ID: 265274
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: C(=O)(C(Oc1cc(c(cc1)F)F)C)O
• Canonical SMILES: OC(=O)C(Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C9H8F2O3/c1-5(9(12)13)14-6-2-3-7(10)8(11)4-6/h2-5H,1H3,(H,12,13)
• InChIKey: KAIRTRFXVVCJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444523
• PubChem SID: 164321184
• PubChem CID: 16228009

CALCULATED PROPERTIES

• Acid pKa: 2.87047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43131813
• LogD (pH = 7.4): -1.3403674
• Log P: 2.147726
• Molar Refractivity: 43.5325 cm^3
• Polarizability: 16.64199 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%