3,5-difluoro-4-hydroxybenzoic acid

• ChemBase ID: 285670
• Molecular Formular: C7H4F2O3
• Molecular Mass: 174.1016664
• Monoisotopic Mass: 174.01285043
• SMILES: c1(c(cc(C(=O)O)cc1F)F)O
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1)F)O
• InChI: InChI=1S/C7H4F2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
• InChIKey: ONYKRDQINKHFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12406861
• PubChem SID: 180671201
• PubChem CID: 13004447

CALCULATED PROPERTIES

• Acid pKa: 3.7765973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.114184715
• LogD (pH = 7.4): -1.806188
• Log P: 1.6126673
• Molar Refractivity: 35.7279 cm^3
• Polarizability: 12.987622 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%