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5-Bromo-2-pyridinecarbonitrile

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5-Bromo-2-pyridinecarbonitrile Basic information

Product Name:
5-Bromo-2-pyridinecarbonitrile
Synonyms:
  • Torezolid-12
  • 5-Bromopicolinonitrile, 5-Bromo-2-cyanopyridine
  • 5-Bromopyridine-2-carbonitrile 97%
  • 5-BROMO-2-CYANOPYRIDINE99.0%
  • 5-BroMo-2-pyridinecarbonitrile 97%
  • 5 - broMine - 2 - cyanopyridine
  • 2-PYRIDI
  • Tedizolid Impurity 40
CAS:
97483-77-7
MF:
C6H3BrN2
MW:
183.01
EINECS:
628-634-9
Product Categories:
  • Heterocyclic Building Blocks
  • Cyano
  • Pyridines, Pyrimidines, Purines and Pteredines
  • Pyridine Derivertives
  • Organohalides
  • Heterocyclic Compounds
  • blocks
  • Bromides
  • Carboxes
  • Pyridines
  • Pyridine
  • Boron, Nitrile, Thio,& TM-Cpds
  • Heterocycles
  • Pyridines derivates
  • Pyridine Series
  • Bases & Related Reagents
  • Nucleotides
  • C6Heterocyclic Building Blocks
  • Halogenated Heterocycles
  • bc0001
Mol File:
97483-77-7.mol
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5-Bromo-2-pyridinecarbonitrile Chemical Properties

Melting point:
128-132 °C (lit.)
Boiling point:
100-110 °C/3 mmHg (lit.)
Density 
1.72±0.1 g/cm3(Predicted)
storage temp. 
Inert atmosphere,Room Temperature
solubility 
Soluble in dichloromethane, ether, ethyl acetate and methanol
pka
-2.68±0.10(Predicted)
form 
powder to crystal
color 
White to Light yellow to Light orange
BRN 
5498624
InChI
InChI=1S/C6H3BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
InChIKey
DMSHUVBQFSNBBL-UHFFFAOYSA-N
SMILES
C1(C#N)=NC=C(Br)C=C1
CAS DataBase Reference
97483-77-7(CAS DataBase Reference)
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Safety Information

Hazard Codes 
Xn,T,Xi
Risk Statements 
22-37/38-41-36/37/38-20/21/22-43
Safety Statements 
26-36/37/39-36/37-9
RIDADR 
UN 2811 6.1/PG 3
WGK Germany 
3
Hazard Note 
Harmful
HazardClass 
6.1
PackingGroup 
III
HS Code 
29339900

MSDS

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5-Bromo-2-pyridinecarbonitrile Usage And Synthesis

Chemical Properties

Light yellow Cryst

Uses

5-Bromo-2-pyridinecarbonitrile can be used in the synthesis of aza-terphenyl diamidine analogs, which exhibits potent antiprotozoal activity. It can also be used in the synthesis of pyridine-diketopyrrolopyrrole(PyDPP), a building block for preparing low band-gap copolymers for use as electron donor in polymer solar cells.

Chemical Properties

The intramolecular hyperconjugative interactions of the p to p* transitions from (C1—C2, C3—C4. C5—N6) p bonds in pyridine ring lead to strong delocalization. In particular, there is a little deviation in the energetic contributions from p (C1—C2 and C3—C4) bonds to p* [(C3—C4, C5—N6) and (C1—C2, C5—N6)] antibond transitions of (22.96, 17.04 kJ mol1 ) and (18.04, 24.81 kJ mol1 ), respectively, compared to other contributions in the ring. As well as the hyperconjugative interactions of the s / s* transitions occur from various bonds in our molecule; particularly, σ (C1—C11) and (C11—N12) having the bigger energetic contribution of their antibonding σ* (C11—N12) and (C1—C11) interactions at 8.28 and 8.68 kJ mol1 , respectively[1]. The most interaction energy, related to the resonance in the molecule, electron donating from the LP(2) N12 to the antibonding σ* (C1—C11) leads to moderate stabilization energy of 11.95 kJ mol1 is shown below.
5-Bromo-2-pyridinecarbonitrile

References

[1] Kandasamy, M. , and G. Velraj . "Ab initio/DFT electronic structure calculations, spectroscopic studies of 5-bromo-2-pyridinecarbonitrile – A comparative study." Solid State Sciences 14.8(2012):1071-1079.

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