393320

2,4,6-Cycloheptatriene-1-carbonitrile

95%

• Empirical Formula (Hill Notation): C₈H₇N
• CAS Number: 13612-59-4
• Molecular Weight: 117.15
• MDL number: MFCD00191965
• UNSPSC Code: 12352100
• PubChem Substance ID: 24864514
• NACRES: NA.22

Properties

• 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

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.

Safety Information

• pictograms: GHS07
• signalword: Warning
• hcodes: H302 + H312 + H332
• pcodes: P261 - P264 - P280 - P301 + P312 - P302 + P352 + P312 - P304 + P340 + P312
• Hazard Classifications: Acute Tox. 4 Oral
• Storage Class: 10 - Combustible liquids
• wgk_germany: 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