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

• ChemBase ID: 61850
• Molecular Formular: C8H5F6NO
• Molecular Mass: 245.1218192
• Monoisotopic Mass: 245.02753311
• SMILES: n1c(C(F)(F)F)cc(cc1C(F)(F)F)CO
• Canonical SMILES: OCc1cc(nc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H5F6NO/c9-7(10,11)5-1-4(3-16)2-6(15-5)8(12,13)14/h1-2,16H,3H2
• InChIKey: UBVZPATWMLNESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20921614
• PubChem SID: 162027589
• PubChem CID: 66545218

CALCULATED PROPERTIES

• Acid pKa: 14.545828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5156212
• LogD (pH = 7.4): 2.5156212
• Log P: 2.5156212
• Molar Refractivity: 41.9204 cm^3
• Polarizability: 14.978927 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%