3-bromo-5-ethynylpyridine

• ChemBase ID: 89708
• Molecular Formular: C7H4BrN
• Molecular Mass: 182.01736
• Monoisotopic Mass: 180.95271113
• SMILES: n1cc(cc(c1)Br)C#C
• Canonical SMILES: Brc1cc(cnc1)C#C
• InChI: InChI=1S/C7H4BrN/c1-2-6-3-7(8)5-9-4-6/h1,3-5H
• InChIKey: KMTYILRNJPSUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-ethynylpyridine
• IUPAC Traditional name: 3-bromo-5-ethynylpyridine
• Synonyms: (5-Bromopyridin-3-yl)acetylene; 3-Bromo-5-ethynylpyridine

Database IDs

• CAS Number: 866683-52-5
• PubChem SID: 162076571
• PubChem CID: 15423879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6747673
• LogD (pH = 7.4): 1.6751564
• Log P: 1.6751614
• Molar Refractivity: 36.6962 cm^3
• Polarizability: 14.82551 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 98%