(6-bromo-5-methoxypyridin-2-yl)methanol

• ChemBase ID: 50692
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: n1c(c(ccc1CO)OC)Br
• Canonical SMILES: OCc1ccc(c(n1)Br)OC
• InChI: InChI=1S/C7H8BrNO2/c1-11-6-3-2-5(4-10)9-7(6)8/h2-3,10H,4H2,1H3
• InChIKey: HBKNIQPNYHFKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-5-methoxypyridin-2-yl)methanol
• IUPAC Traditional name: (6-bromo-5-methoxypyridin-2-yl)methanol
• Synonyms: (6-Bromo-5-methoxy-2-pyridinyl)methanol; (6-Bromo-5-methoxypyridin-2-yl)methanol; (6-Bromo-5-methoxypyridin-2-yl)methanol

Database IDs

• CAS Number: 905562-91-6
• MDL Number: MFCD09702159
• PubChem SID: 162055455
• PubChem CID: 16044667

CALCULATED PROPERTIES

• Acid pKa: 14.212911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88629055
• LogD (pH = 7.4): 0.8862987
• Log P: 0.8862989
• Molar Refractivity: 45.123 cm^3
• Polarizability: 17.417551 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 78 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C7H8BrNO2

DETAILS

Sigma Aldrich - ADE000219

Other Notes
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