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

• ChemBase ID: 51533
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: C(c1cnc(cc1)CO)(F)(F)F
• Canonical SMILES: OCc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)5-1-2-6(4-12)11-3-5/h1-3,12H,4H2
• InChIKey: GVAFEGOUIQFLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyridin-2-yl]methanol
• IUPAC Traditional name: [5-(trifluoromethyl)pyridin-2-yl]methanol
• Synonyms: [5-(Trifluoromethyl)-2-pyridinyl]methanol; (5-(Trifluoromethyl)pyridin-2-yl)methanol; (5-TRIFLUOROMETHYL-PYRIDIN-2-YL) METHANOL

Database IDs

• CAS Number: 31181-84-7
• MDL Number: MFCD04117762
• PubChem SID: 162056296
• PubChem CID: 3820787

CALCULATED PROPERTIES

• Acid pKa: 14.184141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94132173
• LogD (pH = 7.4): 0.947465
• Log P: 0.947544
• Molar Refractivity: 36.1685 cm^3
• Polarizability: 13.223011 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76 - 78 °C @ 1mm Hg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%