4-(3,4-difluorophenoxy)benzoic acid

• ChemBase ID: 273737
• Molecular Formular: C13H8F2O3
• Molecular Mass: 250.1976264
• Monoisotopic Mass: 250.04415056
• SMILES: C(=O)(c1ccc(Oc2cc(c(cc2)F)F)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H8F2O3/c14-11-6-5-10(7-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7H,(H,16,17)
• InChIKey: DRSHBFVQGWCVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12076712
• PubChem SID: 164329647
• PubChem CID: 43554850

CALCULATED PROPERTIES

• Acid pKa: 4.298444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1905198
• LogD (pH = 7.4): 0.4523938
• Log P: 3.4165199
• Molar Refractivity: 59.9878 cm^3
• Polarizability: 22.43604 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 4.199

Product Information

• Purity: 95%