2,4,6-Cycloheptatriene-1-carbonitrile (13612-59-4)

The 2,4,6-Cycloheptatriene-1-carbonitrile, with the CAS registry number 13612-59-4, is also known as 7-Cyanocyclohetatriene. It belongs to the product categories of C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. This chemical's molecular formula is C₈H₇N and formula weight is 117.15. What's more, its IUPAC name and systematic name are the same which is called cyclohepta-2,4,6-triene-1-carbonitrile.

Physical properties of 2,4,6-Cycloheptatriene-1-carbonitrile: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.52; (6)ACD/BCF (pH 7.4): 3.52; (7)ACD/KOC (pH 5.5): 85.63; (8)ACD/KOC (pH 7.4): 85.63; (9)#H bond acceptors: 1; (10)Index of Refraction: 1.542; (11)Molar Refractivity: 36.69 cm³; (12)Molar Volume: 116.5 cm³; (13)Surface Tension: 38.8 dyne/cm; (14)Density: 1 g/cm³; (15)Flash Point: 87.6 °C; (16)Enthalpy of Vaporization: 48.54 kJ/mol; (17)Boiling Point: 248.3 °C at 760 mmHg; (18)Vapour Pressure: 0.0245 mmHg at 25°C.

Preparation: this chemical can be prepared by cycloheptatrienylium; bromide and hydrocyanic acid; potassium salt. This reaction will need solvent H₂O. The yield is about 81%.

Uses of 2,4,6-Cycloheptatriene-1-carbonitrile: it can be used to produce 2-cyanocycloheptatriene at temperature of 5 - 20 °C. This reaction will need reagent KOH and solvent ethanol.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=CC(C=C1)C#N
(2)InChI: InChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H
(3)InChIKey: LADCKIXFXIKHQM-UHFFFAOYSA-N