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

• ChemBase ID: 804491
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: C(C#N)c1ncccc1Br
• Canonical SMILES: N#CCc1ncccc1Br
• InChI: InChI=1S/C7H5BrN2/c8-6-2-1-5-10-7(6)3-4-9/h1-2,5H,3H2
• InChIKey: TYSWNHWAGMAOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(3-bromopyridin-2-yl)acetonitrile
• Synonyms: (3-BROMOPYRIDIN-2-YL)ACETONITRILE

Database IDs

• CAS Number: 122851-60-9

CALCULATED PROPERTIES

• Acid pKa: 11.499158
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.605449
• LogD (pH = 7.4): 1.6058334
• Log P: 1.6058735
• Molar Refractivity: 41.4388 cm^3
• Polarizability: 15.826268 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%