[2-bromo-6-(trifluoromethyl)pyridin-3-yl]methanol

• ChemBase ID: 45108
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: n1c(c(ccc1C(F)(F)F)CO)Br
• Canonical SMILES: OCc1ccc(nc1Br)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c8-6-4(3-13)1-2-5(12-6)7(9,10)11/h1-2,13H,3H2
• InChIKey: UTJSAWAOJIQBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo-6-(trifluoromethyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [2-bromo-6-(trifluoromethyl)pyridin-3-yl]methanol
• Synonyms: [2-Bromo-6-(trifluoromethyl)-3-pyridinyl]methanol

Database IDs

• CAS Number: 888738-18-9
• MDL Number: MFCD11848029
• PubChem SID: 162049871
• PubChem CID: 45588394

CALCULATED PROPERTIES

• Acid pKa: 14.401994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.226197
• LogD (pH = 7.4): 2.226197
• Log P: 2.226197
• Molar Refractivity: 44.7837 cm^3
• Polarizability: 16.478971 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 68 °C; 67-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%