(5-bromopyridin-3-yl)methanol

• ChemBase ID: 68036
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1c(cc(cn1)Br)CO
• Canonical SMILES: OCc1cc(Br)cnc1
• InChI: InChI=1S/C6H6BrNO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2
• InChIKey: WDVDHJLKXYCOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromopyridin-3-yl)methanol
• IUPAC Traditional name: (5-bromopyridin-3-yl)methanol
• Synonyms: 5-Bromo-3-pyridinemethanol; (5-Bromopyridin-3-yl)methanol; 3-Bromo-5-(hydroxymethyl)pyridine; (5-bromopyridin-3-yl)methanol; 3-BROMO-5-HYDROXYMETHYLPYRIDINE

Database IDs

• CAS Number: 37669-64-0
• MDL Number: MFCD03265757
• PubChem SID: 162033768
• PubChem CID: 2784733

CALCULATED PROPERTIES

• Acid pKa: 14.592768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75561297
• LogD (pH = 7.4): 0.756959
• Log P: 0.75697625
• Molar Refractivity: 38.3398 cm^3
• Polarizability: 14.795934 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 96%; 97%; 98%