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13612-59-4

Basic Information
CAS No.: 13612-59-4
Name: 2,4,6-Cycloheptatriene-1-carbonitrile
Article Data: 13
Molecular Structure:
Molecular Structure of 13612-59-4 (2,4,6-Cycloheptatriene-1-carbonitrile)
Formula: C8H7N
Molecular Weight: 117.15
Synonyms: 1,3,5-Cycloheptatriene-7-carbonitrile;1-Cyano-2,4,6-cycloheptatriene;2,4,6-Cycloheptatrienecarbonitrile;7-Cyano-1,3,5-cycloheptatriene;7-Cyanocycloheptatriene;
Density: 1.005 g/cm3
Boiling Point: 248.26 °C at 760 mmHg
Flash Point: 87.563 °C
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 36
PSA: 23.79000
LogP: 1.80838
Synthetic route

tropylium hexachlorophosphate chloride

13612-59-4

cyclohepta-2,4,6-triene-1-carbonitrile

Conditions
ConditionsYield
In benzene at 20℃; for 0.25h; Substitution; cyanation;90%
151-50-8

potassium cyanide

tropylium bromide

13612-59-4

cyclohepta-2,4,6-triene-1-carbonitrile

Conditions
ConditionsYield
In water81%
85807-68-7

4-diazo-1,2,3-triazole

71-43-2

benzene

A

13612-59-4

cyclohepta-2,4,6-triene-1-carbonitrile

B

26902-53-4

3-Cyanocycloheptatrien

C

19052-84-7

2-cyanocycloheptatriene

D

19052-79-0

cycloheptatrienecarbonitrile

E

1680-44-0

5-phenyl-1H-1,2,3-triazole

Conditions
ConditionsYield
for 6h; Heating; other 4-diazo-1,2,3-triazole derivatives, photolysis;A n/a
B n/a
C n/a
D n/a
E 53%
85807-68-7

4-diazo-1,2,3-triazole

71-43-2

benzene

A

13612-59-4

cyclohepta-2,4,6-triene-1-carbonitrile

B

19052-84-7

2-cyanocycloheptatriene

C

19052-79-0

cycloheptatrienecarbonitrile

D

1680-44-0

5-phenyl-1H-1,2,3-triazole

Conditions
ConditionsYield
for 6h; Heating; Further byproducts given;A n/a
B n/a
C n/a
D 53%
for 3h; Irradiation; Further byproducts given;A n/a
B n/a
C n/a
D 26%
85807-68-7

4-diazo-1,2,3-triazole

71-43-2

benzene

A

13612-59-4

cyclohepta-2,4,6-triene-1-carbonitrile

B

26902-53-4

3-Cyanocycloheptatrien

C

19052-79-0

cycloheptatrienecarbonitrile

D

1680-44-0

5-phenyl-1H-1,2,3-triazole

Conditions
ConditionsYield
for 3h; Irradiation; Further byproducts given;A n/a
B n/a
C n/a
D 26%
1714-39-2

7-ethoxy-1,3,5-cycloheptatriene

151-50-8

potassium cyanide

13612-59-4

cyclohepta-2,4,6-triene-1-carbonitrile

Conditions
ConditionsYield
With hydrogenchloride
13138-21-1

diazoacetonitrile

71-43-2

benzene

A

13612-59-4

cyclohepta-2,4,6-triene-1-carbonitrile

B

26902-53-4

3-Cyanocycloheptatrien

C

19052-84-7

2-cyanocycloheptatriene

D

19052-79-0

cycloheptatrienecarbonitrile

Conditions
ConditionsYield
Irradiation;
140-90-9

sodium O-ethyl dithiocarbonate

69806-00-4, 69854-10-0, 113301-25-0, 113301-26-1

trans-8exo-cyano-oxa-bis-ς-homobenzene

13612-59-4

cyclohepta-2,4,6-triene-1-carbonitrile

Conditions
ConditionsYield
In isopropyl alcohol at 0℃; for 48h; Yield given;
143-33-9

sodium cyanide

27081-10-3

tropylium tetrafluoroborate

13612-59-4

cyclohepta-2,4,6-triene-1-carbonitrile

113236-87-6

(1R,4R,5R,6R)-5-Hydroxy-4-thiocyanato-bicyclo[4.1.0]hept-2-ene-7-carbonitrile

A

13612-59-4

cyclohepta-2,4,6-triene-1-carbonitrile

69806-00-4, 69854-10-0, 113301-25-0, 113301-26-1

trans-8exo-cyano-oxa-bis-ς-homobenzene

Conditions
ConditionsYield
With triethylamine In ethyl acetate var. reag.: K2CO3;
With triethylamine In ethyl acetate Product distribution; K2CO3;
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  • 2,4,6-Cycloheptatriene-1-carbonitrile CAS NO.13612-59-4  CAS NO.13612-59-4

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  • 2,4,6-Cycloheptatriene-1-carbonitrile

  • Casno:

    13612-59-4

    2,4,6-Cycloheptatriene-1-carbonitrile

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  • 3-Isoquinolinecarbonitrile

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    13612-59-4

    3-Isoquinolinecarbonitrile

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  • Cyclohepta-2,4,6-trienecarbonitrile

  • Casno:

    13612-59-4

    Cyclohepta-2,4,6-trienecarbonitrile

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  • 2,4,6-Cycloheptatriene-1-carbonitrile

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    13612-59-4

    2,4,6-Cycloheptatriene-1-carbonitrile

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  • 7-Cyanocycloheptatriene

  • Casno:

    13612-59-4

    7-Cyanocycloheptatriene

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  • 2,4,6-Cycloheptatriene-1-carbonitrile

  • Casno:

    13612-59-4

    2,4,6-Cycloheptatriene-1-carbonitrile

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  • Cyclohepta-2,4,6-trienecarbonitrile

  • Casno:

    13612-59-4

    Cyclohepta-2,4,6-trienecarbonitrile

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Specification

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