3-(5-bromopyridin-3-yl)prop-2-yn-1-ol

• ChemBase ID: 23746
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: c1(cncc(c1)C#CCO)Br
• Canonical SMILES: OCC#Cc1cncc(c1)Br
• InChI: InChI=1S/C8H6BrNO/c9-8-4-7(2-1-3-11)5-10-6-8/h4-6,11H,3H2
• InChIKey: FWQZFIXVXRTDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromopyridin-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-bromopyridin-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-Bromo-pyridin-3-yl)-prop-2-yn-1-ol; 3-(5-Bromo-pyridin-3-yl)-prop-2-yn-1-ol

Database IDs

• CAS Number: 873302-37-5
• MDL Number: MFCD08235137
• PubChem SID: 160987053
• PubChem CID: 24229182

CALCULATED PROPERTIES

• Acid pKa: 14.077125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2304577
• LogD (pH = 7.4): 1.2308155
• Log P: 1.2308203
• Molar Refractivity: 43.9717 cm^3
• Polarizability: 17.337702 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6BrNO

DETAILS

Sigma Aldrich - ADE000374

Other Notes
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Legal Information
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