4-(2,4-difluorophenoxy)benzoic acid

• ChemBase ID: 273736
• Molecular Formular: C13H8F2O3
• Molecular Mass: 250.1976264
• Monoisotopic Mass: 250.04415056
• SMILES: C(=O)(c1ccc(Oc2c(cc(cc2)F)F)cc1)O
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H8F2O3/c14-9-3-6-12(11(15)7-9)18-10-4-1-8(2-5-10)13(16)17/h1-7H,(H,16,17)
• InChIKey: GBNIIFZBFSZDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11529198
• PubChem SID: 164329646
• PubChem CID: 21105435

CALCULATED PROPERTIES

• Acid pKa: 4.2916703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1841762
• LogD (pH = 7.4): 0.44747746
• Log P: 3.4165199
• Molar Refractivity: 59.9878 cm^3
• Polarizability: 22.43809 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 4.069

Product Information

• Purity: 95%