2-(5-bromopyridin-3-yl)acetonitrile

• ChemBase ID: 293468
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: Brc1cncc(CC#N)c1
• Canonical SMILES: N#CCc1cncc(c1)Br
• InChI: InChI=1S/C7H5BrN2/c8-7-3-6(1-2-9)4-10-5-7/h3-5H,1H2
• InChIKey: NGSJXAQHUJFHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(5-bromopyridin-3-yl)acetonitrile
• Synonyms: (5-Bromopyridin-3-yl)acetonitrile; (5-BROMO-PYRIDIN-3-YL)-ACETONITRILE

Database IDs

• CAS Number: 39891-08-2
• PubChem SID: 180678999
• PubChem CID: 15005417

CALCULATED PROPERTIES

• Acid pKa: 12.455504
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2182988
• LogD (pH = 7.4): 1.2199975
• Log P: 1.2200232
• Molar Refractivity: 41.8108 cm^3
• Polarizability: 15.8247795 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%