[2-(difluoromethoxy)pyridin-4-yl]methanol

• ChemBase ID: 796958
• Molecular Formular: C7H7F2NO2
• Molecular Mass: 175.1327864
• Monoisotopic Mass: 175.04448491
• SMILES: C(O)c1cc(ncc1)OC(F)F
• Canonical SMILES: OCc1ccnc(c1)OC(F)F
• InChI: InChI=1S/C7H7F2NO2/c8-7(9)12-6-3-5(4-11)1-2-10-6/h1-3,7,11H,4H2
• InChIKey: CUZFHSCXJWGWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(difluoromethoxy)pyridin-4-yl]methanol
• IUPAC Traditional name: [2-(difluoromethoxy)pyridin-4-yl]methanol
• Synonyms: (2-(DifluoroMethoxy)pyridin-4-yl)Methanol

Database IDs

• CAS Number: 1268516-11-5

CALCULATED PROPERTIES

• Acid pKa: 14.691518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3516022
• LogD (pH = 7.4): 1.351766
• Log P: 1.3517681
• Molar Refractivity: 37.5026 cm^3
• Polarizability: 14.084055 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%