(5-bromo-2-chloropyridin-4-yl)methanol

• ChemBase ID: 58876
• Molecular Formular: C6H5BrClNO
• Molecular Mass: 222.467
• Monoisotopic Mass: 220.92430347
• SMILES: C(O)c1cc(ncc1Br)Cl
• Canonical SMILES: OCc1cc(Cl)ncc1Br
• InChI: InChI=1S/C6H5BrClNO/c7-5-2-9-6(8)1-4(5)3-10/h1-2,10H,3H2
• InChIKey: OFGOXDSEEYDXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-chloropyridin-4-yl)methanol
• IUPAC Traditional name: (5-bromo-2-chloropyridin-4-yl)methanol
• Synonyms: (5-Bromo-2-chloropyridin-4-yl)methanol

Database IDs

• CAS Number: 1211531-97-3
• MDL Number: MFCD11847347
• PubChem SID: 162063639
• PubChem CID: 53401482

CALCULATED PROPERTIES

• Acid pKa: 14.463737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5811979
• LogD (pH = 7.4): 1.5811981
• Log P: 1.5811981
• Molar Refractivity: 44.2059 cm^3
• Polarizability: 16.845444 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: WATER REACTIVE
• TSCA Listed: false

Product Information

• Purity: 97%