(6-bromo-3-chloropyridin-2-yl)methanol

• ChemBase ID: 51716
• Molecular Formular: C6H5BrClNO
• Molecular Mass: 222.467
• Monoisotopic Mass: 220.92430347
• SMILES: c1(c(ccc(n1)Br)Cl)CO
• Canonical SMILES: OCc1nc(Br)ccc1Cl
• InChI: InChI=1S/C6H5BrClNO/c7-6-2-1-4(8)5(3-10)9-6/h1-2,10H,3H2
• InChIKey: COTYGQGVWALTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-3-chloropyridin-2-yl)methanol
• IUPAC Traditional name: (6-bromo-3-chloropyridin-2-yl)methanol
• Synonyms: 6-Bromo-3-chloropyridine-2-methanol

Database IDs

• CAS Number: 1227563-68-9
• MDL Number: MFCD16606992
• PubChem SID: 162056479
• PubChem CID: 56832295

CALCULATED PROPERTIES

• Acid pKa: 13.913981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6480147
• LogD (pH = 7.4): 1.6480147
• Log P: 1.6480148
• Molar Refractivity: 43.4646 cm^3
• Polarizability: 16.855568 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%