(4-bromopyridin-3-yl)methanol

• ChemBase ID: 293850
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: OCc1c(Br)ccnc1
• Canonical SMILES: OCc1cnccc1Br
• InChI: InChI=1S/C6H6BrNO/c7-6-1-2-8-3-5(6)4-9/h1-3,9H,4H2
• InChIKey: DDZMBVCLSZAYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromopyridin-3-yl)methanol
• IUPAC Traditional name: (4-bromopyridin-3-yl)methanol
• Synonyms: (4-Bromopyridin-3-yl)methanol

Database IDs

• CAS Number: 197007-87-7
• PubChem SID: 180679381
• PubChem CID: 435086

CALCULATED PROPERTIES

• Acid pKa: 14.459815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.751722
• LogD (pH = 7.4): 0.75690955
• Log P: 0.75697625
• Molar Refractivity: 38.3398 cm^3
• Polarizability: 14.792672 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%