(3-bromopyridin-4-yl)methanol

• ChemBase ID: 58862
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: C(O)c1c(cncc1)Br
• Canonical SMILES: OCc1ccncc1Br
• InChI: InChI=1S/C6H6BrNO/c7-6-3-8-2-1-5(6)4-9/h1-3,9H,4H2
• InChIKey: LQBUZBOVEZBDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopyridin-4-yl)methanol
• IUPAC Traditional name: (3-bromopyridin-4-yl)methanol
• Synonyms: (3-Bromo-4-pyridyl)methanol; (3-Bromopyridin-4-yl)methanol; 3-BroMopyridine-4-Methanol

Database IDs

• CAS Number: 146679-66-5
• MDL Number: MFCD11847285
• PubChem SID: 162063625
• PubChem CID: 46840038

CALCULATED PROPERTIES

• Acid pKa: 14.568178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75436634
• LogD (pH = 7.4): 0.7569432
• Log P: 0.75697625
• Molar Refractivity: 38.3398 cm^3
• Polarizability: 14.79648 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%; 98%