(3-bromopyridin-2-yl)methanol

• ChemBase ID: 51729
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(ncccc1Br)CO
• Canonical SMILES: OCc1ncccc1Br
• InChI: InChI=1S/C6H6BrNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2
• InChIKey: FTTLCYCJDYIEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopyridin-2-yl)methanol
• IUPAC Traditional name: (3-bromopyridin-2-yl)methanol
• Synonyms: (3-Bromopyridin-2-yl)methanol; (3-Bromopyridin-2-yl)methanol; 3-Bromo-alpha-hydroxy-2-picoline; 3-Bromo-2-(hydroxymethyl)pyridine; (3-Bromo-2-pyridinyl)methanol

Database IDs

• CAS Number: 52378-64-0
• MDL Number: MFCD03095348
• PubChem SID: 162056492
• PubChem CID: 14022521

CALCULATED PROPERTIES

• Acid pKa: 14.000747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8369834
• LogD (pH = 7.4): 0.8384296
• Log P: 0.83844817
• Molar Refractivity: 37.8176 cm^3
• Polarizability: 14.797772 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57 °C; 55-57°C

Safety Information

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

Product Information

• Purity: >95%; 95+%