[3-(trifluoromethyl)pyridin-2-yl]methanol

• ChemBase ID: 293848
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: OCc1ncccc1C(F)(F)F
• Canonical SMILES: OCc1ncccc1C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)5-2-1-3-11-6(5)4-12/h1-3,12H,4H2
• InChIKey: OFSPMBJXMICOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)pyridin-2-yl]methanol
• IUPAC Traditional name: [3-(trifluoromethyl)pyridin-2-yl]methanol
• Synonyms: (3-Trifluoromethylpyridin-2-yl)methanol; (3-(trifluoromethyl)pyridin-2-yl)methanol

Database IDs

• CAS Number: 131747-44-9
• MDL Number: MFCD04117766
• PubChem SID: 180679379
• PubChem CID: 3841902

CALCULATED PROPERTIES

• Acid pKa: 13.946748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94066507
• LogD (pH = 7.4): 0.94745654
• Log P: 0.947544
• Molar Refractivity: 36.1685 cm^3
• Polarizability: 13.222975 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%