4-bromo-2-ethynylpyridine

• ChemBase ID: 293162
• Molecular Formular: C7H4BrN
• Molecular Mass: 182.01736
• Monoisotopic Mass: 180.95271113
• SMILES: C#Cc1nccc(Br)c1
• Canonical SMILES: Brc1cc(ncc1)C#C
• InChI: InChI=1S/C7H4BrN/c1-2-7-5-6(8)3-4-9-7/h1,3-5H
• InChIKey: IHWUEWABOVLRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-ethynylpyridine
• IUPAC Traditional name: 4-bromo-2-ethynylpyridine
• Synonyms: 4-Bromo-2-ethynylpyridine

Database IDs

• CAS Number: 1196155-22-2
• MDL Number: MFCD13189721
• PubChem SID: 180678693
• PubChem CID: 23437035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0605114
• LogD (pH = 7.4): 2.0610054
• Log P: 2.0610116
• Molar Refractivity: 36.3242 cm^3
• Polarizability: 14.823928 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%