2,6-difluoro-3-hydroxybenzoic acid

• ChemBase ID: 94028
• Molecular Formular: C7H4F2O3
• Molecular Mass: 174.1016664
• Monoisotopic Mass: 174.01285043
• SMILES: O=C(c1c(c(ccc1F)O)F)O
• Canonical SMILES: OC(=O)c1c(F)ccc(c1F)O
• InChI: InChI=1S/C7H4F2O3/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2,10H,(H,11,12)
• InChIKey: VWIWRPLTBLVKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-hydroxybenzoic acid
• IUPAC Traditional name: 2,6-difluoro-3-hydroxybenzoic acid
• Synonyms: 3-Carboxy-2,4-difluorophenol; 2,6-Difluoro-3-hydroxybenzoic acid

Database IDs

• CAS Number: 749230-32-8
• MDL Number: MFCD08275286
• PubChem SID: 162080683
• PubChem CID: 599980

CALCULATED PROPERTIES

• Acid pKa: 2.2809079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4343532
• LogD (pH = 7.4): -1.9567419
• Log P: 1.6126673
• Molar Refractivity: 35.7279 cm^3
• Polarizability: 12.990102 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/19mm

Safety Information

• Storage Warning: Irritant/Store under Argon