3,4-difluoro-5-hydroxybenzoic acid

• ChemBase ID: 812290
• Molecular Formular: C7H4F2O3
• Molecular Mass: 174.1016664
• Monoisotopic Mass: 174.01285043
• SMILES: c1(C(=O)O)cc(c(c(c1)F)F)O
• Canonical SMILES: OC(=O)c1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C7H4F2O3/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2,10H,(H,11,12)
• InChIKey: MJJFPTDSRAEDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-5-hydroxybenzoic acid
• IUPAC Traditional name: 3,4-difluoro-5-hydroxybenzoic acid
• Synonyms: 4,5-DIFLUORO-3-HYDROXYBENZOIC ACID

Database IDs

• CAS Number: 749230-45-3

CALCULATED PROPERTIES

• Acid pKa: 3.7093315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18023364
• LogD (pH = 7.4): -1.8901082
• Log P: 1.6126673
• Molar Refractivity: 35.7279 cm^3
• Polarizability: 12.985352 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%