[2-chloro-6-(trifluoromethyl)pyridin-4-yl]methanol

• ChemBase ID: 814201
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: C(O)c1cc(nc(c1)C(F)(F)F)Cl
• Canonical SMILES: OCc1cc(Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-6-2-4(3-13)1-5(12-6)7(9,10)11/h1-2,13H,3H2
• InChIKey: ZFHFVKOYKPAGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-6-(trifluoromethyl)pyridin-4-yl]methanol
• IUPAC Traditional name: [2-chloro-6-(trifluoromethyl)pyridin-4-yl]methanol
• Synonyms: (2-chloro-6-(trifluoromethyl)pyridin-4-yl)methanol

Database IDs

• CAS Number: 1196157-41-1

CALCULATED PROPERTIES

• Acid pKa: 14.57012
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0761442
• LogD (pH = 7.4): 2.0761442
• Log P: 2.0761442
• Molar Refractivity: 42.1848 cm^3
• Polarizability: 15.29058 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%