2,4-difluoro-6-hydroxybenzoic acid

• ChemBase ID: 264925
• Molecular Formular: C7H4F2O3
• Molecular Mass: 174.1016664
• Monoisotopic Mass: 174.01285043
• SMILES: c1(c(cc(cc1O)F)F)C(=O)O
• Canonical SMILES: Fc1cc(O)c(c(c1)F)C(=O)O
• InChI: InChI=1S/C7H4F2O3/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,10H,(H,11,12)
• InChIKey: DHJRFSOFNFQKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-6-hydroxybenzoic acid
• IUPAC Traditional name: 2,4-difluoro-6-hydroxybenzoic acid
• Synonyms: 2,4-difluoro-6-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD06203215
• PubChem SID: 164320835
• PubChem CID: 22116788

CALCULATED PROPERTIES

• Acid pKa: 2.1753907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8515713
• LogD (pH = 7.4): -1.2582484
• Log P: 2.2626672
• Molar Refractivity: 35.7279 cm^3
• Polarizability: 12.989969 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%