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About This Item
Empirical Formula (Hill Notation):
C8H7N
CAS Number:
Molecular Weight:
117.15
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
Recommended Products
Assay
95%
form
liquid
refractive index
n20/D 1.533 (lit.)
bp
51-53 °C/1.5 mmHg (lit.)
density
1.017 g/mL at 25 °C (lit.)
functional group
nitrile
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
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.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Acute Tox. 4 Oral
Storage Class Code
10 - Combustible liquids
WGK
WGK 3
Flash Point(F)
185.0 °F - closed cup
Flash Point(C)
85 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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Diamagnetic susceptibilities and susceptibility exaltations of some 7-substituted cycloheptatrienes.
Childs RF and Pikulik I
Canadian Journal of Chemistry, 55(2), 259-265 (1977)
The Flash Photolysis of 1, 3, 5-Cycloheptatriene and Some 7-Substituted Derivatives.
Thrush BA and Zwolenik JJ
Bull. Soc. Chim. Belg., 71(11-12), 642-650 (1962)
Reaction of cycloheptatriene derivatives with 1, 3-diketones in the presence of Mn(OAc)3.
Sudemen MB, et al.
Turkish Journal of Chemistry, 35(1), 1-11 (2011)
Magnetic Resonance in Chemistry, 28, 364-364 (1990)
Tetrahedron Letters, 28, 2513-2513 (1987)
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