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393320 Sigma-Aldrich

2,4,6-Cycloheptatriene-1-carbonitrile

95%

  • CAS Number 13612-59-4

  • Empirical Formula (Hill Notation) C8H7N

  • Molecular Weight 117.15

  •  MDL number MFCD00191965

  •  PubChem Substance ID 24864514

  •  NACRES NA.22

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Properties

Related Categories Building Blocks, C8 to C9, Chemical Synthesis, Cyanides/Nitriles, Nitrogen Compounds - Organic Building Blocks,
Quality Level   100
assay   95%
refractive index   n20/D 1.533 (lit.)
bp   51-53 °C/1.5 mmHg (lit.)
density   1.017 g/mL at 25 °C (lit.)
SMILES string   N#CC1C=CC=CC=C1
InChI   1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H
InChI key   LADCKIXFXIKHQM-UHFFFAOYSA-N

Description

General description

2,4,6-Cycloheptatriene-1-carbonitrile (7-Cyanocycloheptatriene) is a 7-substituted cycloheptatriene. Its synthesis by reacting tropylium cation with cyanide anion has been described. 2,4,6-cycloheptatriene-1-carbonitrile affords toluene or toluonitrile during flash photolysis studies. Its diamagnetic susceptibility has been determined, which is useful for the derivation of its susceptibility exaltation. It reacts with acetyl acetone in the presence of Mn(OAc)3 to form products derived from the norcaradiene structure.

Application

2,4,6-Cycloheptatriene-1-carbonitrile (7-cyanocycloheptatriene ) may be used in the synthesis of 7-carbomethoxycycloheptatriene. It may be used as model compound for EPR and intramolecular proton transfer studies of cycloheptatriene radicals and anions. It can also be used to generate dihydroazocines and hydrooxocins.

Packaging

5 g in glass bottle

Safety & Documentation

Safety Information

Symbol 
GHS07  GHS07
Signal word 
Warning
Hazard statements 
RIDADR 
NA 1993 / PGIII
WGK Germany 
WGK 3
Flash Point(F) 
185.0 °F - closed cup
Flash Point(C) 
85 °C - closed cup

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Protocols & Articles
Peer-Reviewed Papers
15

References

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