2-[(6-bromopyridin-2-yl)oxy]acetonitrile

• ChemBase ID: 796584
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: C(C#N)Oc1nc(ccc1)Br
• Canonical SMILES: Brc1cccc(n1)OCC#N
• InChI: InChI=1S/C7H5BrN2O/c8-6-2-1-3-7(10-6)11-5-4-9/h1-3H,5H2
• InChIKey: FCVCKYRXPOEAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-bromopyridin-2-yl)oxy]acetonitrile
• IUPAC Traditional name: 2-[(6-bromopyridin-2-yl)oxy]acetonitrile
• Synonyms: 2-((6-BroMopyridin-2-yl)oxy)acetonitrile

Database IDs

• CAS Number: 545426-95-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7025663
• LogD (pH = 7.4): 1.7025665
• Log P: 1.7025665
• Molar Refractivity: 44.2067 cm^3
• Polarizability: 16.645727 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%