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

• ChemBase ID: 68716
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: C(#N)Cc1ccc(cn1)Br
• Canonical SMILES: N#CCc1ccc(cn1)Br
• InChI: InChI=1S/C7H5BrN2/c8-6-1-2-7(3-4-9)10-5-6/h1-2,5H,3H2
• InChIKey: DPZHKLJPVMYFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-bromopyridin-2-yl)acetonitrile
• Synonyms: 2-(5-Bromopyridin-2-yl)acetonitrile

Database IDs

• CAS Number: 312325-72-7
• MDL Number: MFCD07644625
• PubChem SID: 162034446
• PubChem CID: 29927881

CALCULATED PROPERTIES

• Acid pKa: 12.171092
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6054825
• LogD (pH = 7.4): 1.6058612
• Log P: 1.6058735
• Molar Refractivity: 41.4388 cm^3
• Polarizability: 15.825518 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%