2-(6-bromopyridin-2-yl)acetonitrile

• ChemBase ID: 289349
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: Brc1cccc(CC#N)n1
• Canonical SMILES: Brc1cccc(n1)CC#N
• InChI: InChI=1S/C7H5BrN2/c8-7-3-1-2-6(10-7)4-5-9/h1-3H,4H2
• InChIKey: WUYNZPVTHRDYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromopyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-bromopyridin-2-yl)acetonitrile
• Synonyms: 2-(6-Bromopyridin-2-yl)acetonitrile; (6-BROMO-PYRIDIN-2-YL)-ACETONITRILE

Database IDs

• CAS Number: 112575-11-8
• PubChem SID: 180674880
• PubChem CID: 642864

CALCULATED PROPERTIES

• Acid pKa: 12.173024
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8113911
• LogD (pH = 7.4): 1.8113881
• Log P: 1.8113955
• Molar Refractivity: 42.281 cm^3
• Polarizability: 15.873712 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%