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

• ChemBase ID: 51534
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: C(c1cc(ncc1)CO)(F)(F)F
• Canonical SMILES: OCc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)5-1-2-11-6(3-5)4-12/h1-3,12H,4H2
• InChIKey: YVAZEWPUHFIBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)pyridin-2-yl]methanol
• IUPAC Traditional name: [4-(trifluoromethyl)pyridin-2-yl]methanol
• Synonyms: [4-(Trifluoromethyl)-2-pyridinyl]methanol; [4-(Trifluoromethyl)pyridin-2-yl]methanol; 2-(Hydroxymethyl)-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 131747-46-1
• MDL Number: MFCD07774126
• PubChem SID: 162056297
• PubChem CID: 14761459

CALCULATED PROPERTIES

• Acid pKa: 14.099831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91410524
• LogD (pH = 7.4): 0.9471052
• Log P: 0.947544
• Molar Refractivity: 36.1685 cm^3
• Polarizability: 13.22223 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130 °C @ 0.44mm Hg; 130°C/0.44mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%