2,3-difluoro-5-(hydroxymethyl)phenol

• ChemBase ID: 812292
• Molecular Formular: C7H6F2O2
• Molecular Mass: 160.1181464
• Monoisotopic Mass: 160.03358587
• SMILES: C(O)c1cc(c(c(c1)F)F)O
• Canonical SMILES: OCc1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C7H6F2O2/c8-5-1-4(3-10)2-6(11)7(5)9/h1-2,10-11H,3H2
• InChIKey: WMRUTQOXEWAKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-5-(hydroxymethyl)phenol
• IUPAC Traditional name: 2,3-difluoro-5-(hydroxymethyl)phenol
• Synonyms: 4,5-DIFLUORO-3-HYDROXYBENZENEMETHANOL

CALCULATED PROPERTIES

• Acid pKa: 7.442801
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1828496
• LogD (pH = 7.4): 0.9108501
• Log P: 1.1877346
• Molar Refractivity: 35.2876 cm^3
• Polarizability: 12.949118 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%