393320
2,4,6-Cycloheptatriene-1-carbonitrile
95%
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About This Item
Empirical Formula (Hill Notation):
C8H7N
CAS Number:
Molecular Weight:
117.15
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
Product Name
2,4,6-Cycloheptatriene-1-carbonitrile, 95%
assay
95%
form
liquid
InChI
1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H
SMILES string
N#CC1C=CC=CC=C1
InChI key
LADCKIXFXIKHQM-UHFFFAOYSA-N
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
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.
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.
signalword
Warning
hcodes
Hazard Classifications
Acute Tox. 4 Oral
Storage Class
10 - Combustible liquids
wgk
WGK 3
flash_point_f
185.0 °F - closed cup
flash_point_c
85 °C - closed cup
ppe
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
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The Journal of Organic Chemistry, 52, 2666-2666 (1987)
The 7-Cycloheptatrienylmethyl/7-Norcaradienylmethyl Cation System.
Pikulik I and Childs RF
Canadian Journal of Chemistry, 53(12), 1818-1828 (1975)
Tetrahedron Letters, 28, 2513-2513 (1987)
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)
Diamagnetic susceptibilities and susceptibility exaltations of some 7-substituted cycloheptatrienes.
Childs RF and Pikulik I
Canadian Journal of Chemistry, 55(2), 259-265 (1977)
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