1-(6-bromopyridin-2-yl)ethan-1-ol

• ChemBase ID: 45037
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: n1c(C(O)C)cccc1Br
• Canonical SMILES: Brc1cccc(n1)C(O)C
• InChI: InChI=1S/C7H8BrNO/c1-5(10)6-3-2-4-7(8)9-6/h2-5,10H,1H3
• InChIKey: WOLKOZYBCJFJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromopyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(6-bromopyridin-2-yl)ethanol
• Synonyms: 1-(6-Bromo-2-pyridinyl)-1-ethanol; 1-(6-Bromo-2-pyridinyl)ethanol; 1-(6-Bromopyridin-2-yl)ethanol; 1-(6-bromo-2-pyridinyl)ethanol

Database IDs

• CAS Number: 139163-56-7
• MDL Number: MFCD12198456
• PubChem SID: 162049800
• PubChem CID: 11063479

CALCULATED PROPERTIES

• Acid pKa: 14.055641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6127225
• LogD (pH = 7.4): 1.6127342
• Log P: 1.6127344
• Molar Refractivity: 43.1537 cm^3
• Polarizability: 16.645548 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%
• Empirical Formula (Hill Notation): C7H8BrNO

DETAILS

Sigma Aldrich - CBR00316

Other Notes
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Legal Information
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