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Name	3-HEXENEDINITRILE	EINECS	242-519-7
CAS No.	1119-85-3	Density	0.983 g/cm³
PSA	47.58000	LogP	1.36996
Solubility	very soluble in water	Melting Point	77.5 - 78.2ºC
Formula	C6H6 N2	Boiling Point	289.6 °C at 760 mmHg
Molecular Weight	106.127	Flash Point	146.2 °C
Transport Information	N/A	Appearance	Tan to brown crystals
Safety	Poison by intravenous route. When heated to decomposition it emits toxic fumes of NO_x and CN⁻. See also NITRILES.	Risk Codes	R20/21
Molecular Structure		Hazard Symbols	Xn
Synonyms	b-Hydromucononitrile (6CI);1,4-Dicyano-2-butene; NSC 11685	Article Data	13

3-HEXENEDINITRILE Synthetic route

: 764-41-0
1,4-dichloro-2-butene

: 143-33-9
sodium cyanide

: 1119-85-3
1,4-dicyano-2-butene

Conditions

Conditions	Yield
With hydrogenchloride; copper; copper(l) chloride; sodium chloride

: 13269-52-8
trans-3-Hexene

: 109-75-1
but-3-enenitrile

A: 4786-20-3
crotononitrile

B: 74-85-1
ethene

C: 1119-85-3
1,4-dicyano-2-butene

Conditions

Conditions	Yield
aluminum oxide; rhenium(VII) oxide on aluminum oxide; tetraethyltin; tetramethylstannane for 24h; Product distribution; Ambient temperature; heterogeneous self-metathesis, co-metathesis;

: 109-75-1
but-3-enenitrile

A: 74-85-1
ethene

B: 1119-85-3
1,4-dicyano-2-butene

Conditions

Conditions	Yield
With 1,1,3,3-tetramethyl-1,3-disiletane; tungsten(IV) chloride In benzene at 60℃; under 0.001 Torr; for 10h; other temperature; metathesis of allyl cyanide;
aluminum oxide; rhenium(VII) oxide on aluminum oxide; tetraethyltin; tetramethylstannane for 24h; Product distribution; Ambient temperature; heterogeneous metathesis;
With 1,1,3,3-tetramethyl-1,3-disiletane; tungsten(IV) chloride In benzene at 60℃; under 0.01 Torr; for 10h; Yield given;

: 109-75-1
but-3-enenitrile

: 1119-85-3
1,4-dicyano-2-butene

Conditions

Conditions	Yield
1,1,3,3-tetramethyl-1,3-disiletane; tungsten(VI) chloride In benzene at 60℃; for 10h;	83 % Turnov.

: 107-13-1
acrylonitrile

A: 1119-85-3
1,4-dicyano-2-butene

B: 13042-02-9
2-hexenedinitrile

C: 1572-52-7
2,4-dicyano-1-butene

D: 68334-52-1
4,7-Bis-<2-cyan-aethyl>-4,7-dicyan-decen-(5)-disaeure-dinitril

Conditions

Conditions	Yield
With isopropyl diphenylphosphinite; isopropyl alcohol In toluene at 60℃; Rate constant; Equilibrium constant; Thermodynamic data; other phosphinite catalysts; activation parameters (EA, ΔS(act., 298 K); kinetics and mechanism of the phosphinite-catalyzed dimerization of acrylonitrile;

: 930-22-3
epoxybutene

: 74-90-8
hydrogen cyanide

copper (I)-chloride: copper (I)-chloride

: 1119-85-3
1,4-dicyano-2-butene

: 13019-22-2
9-Decen-1-ol

: 109-75-1
but-3-enenitrile

A: (E)-12-Hydroxy-dodec-3-enenitrile

B: 1119-85-3
1,4-dicyano-2-butene

Conditions

Conditions	Yield
With ruthenium In dichloromethane for 2h; Heating; Title compound not separated from byproducts;

: 17084-13-8
potassium hexafluorophosphate

: 58298-10-5
[Re2Cl4(μ-bis(diphenylphosphino)methane)2]

: 1119-85-3
1,4-dicyano-2-butene

: 294213-46-0
Re2Cl3((C6H5)2PCH2P(C6H5)2)2(NCC4H6NC)2(1+)*PF6(1-)=Re2Cl3(P(C6H5)2CH2P(C6H5)2)2(NCC4H6CN)2PF6

Conditions

Conditions	Yield
In acetone mixt. of Re-complex, KPF6 and ligand in acetone was stirred at room temp. for 2 h under N2; vol. was reduced by vac. evaporator, filtered, filtrate was treated with Et2O, stirred for 30 min, extracted into CH2Cl2, vol. of extract was reduced, Et2O was added; elem. anal.;	91%

: 1119-85-3
1,4-dicyano-2-butene

: 111-69-3
hexanedinitrile

Conditions

Conditions	Yield
With formic acid In methanol; water at 100℃; for 12h; Green chemistry; chemoselective reaction;	88%
With hydrogen; (o-OC6H4CH3)3PRuCl(PPh3)2 at 130℃; under 3620.04 Torr; for 20h;	78 % Chromat.
With hydrogen; (o-OC6H4CH3)3PRuCl(PPh3)2 at 130℃; under 3620.04 Torr; for 20h; Product distribution;	78 % Chromat.

: 16029-98-4
trimethylsilyl iodide

: 1119-85-3
1,4-dicyano-2-butene

: 2-trimethylsilyl-2-hexenedinitrile

Conditions

Conditions	Yield
With triethylamine at 120℃; for 0.0333333h;	39%

3-HEXENEDINITRILE Chemical Properties

MF: C₆H₆N₂
MW: 106.13
EINECS: 214-287-7
Density: 0.983 g/cm³
Flash Point: 146.2 °C
Melting Point: 74-79 °C
Index of Refraction: 1.462
Enthalpy of Vaporization: 52.9 kJ/mol
Boiling Point: 289.6 °C at 760 mmHg
Vapour Pressure: 0.00217 mmHg at 25°C
IUPAC Name: (Z)-hex-3-enedinitrile
Appearance of 3-Hexenedinitrile (CAS NO.1119-85-3): beige to light brown crystalline solid
Synonyms: 3-Hexenedinitrile ; 3-Hexene dioic acid dinitrile ; 1,4-Dicyano-2-butene ; 1,4-Dicyano butene-2 ; Dihydromucononitrile ; Hex-3-enedinitrile ; 2-Butene-1,4-dicarbonitrile ; Trans-1,4-dicyano-2-butene
Following is the molecular structure of 3-Hexenedinitrile (CAS NO.1119-85-3):

3-HEXENEDINITRILE Toxicity Data With Reference

ivn-mus LD50:56 mg/kg

CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#05212 .

3-HEXENEDINITRILE Consensus Reports

Reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.

3-HEXENEDINITRILE Safety Profile

Poison by intravenous route. When heated to decomposition it emits toxic fumes of NO_x and CN⁻.
Safety Information
Hazard Codes: Xn Harmful
Risk Statements: 20/21-36/37/38-20/21/22
R20/21: Harmful by inhalation and in contact with skin.
R36/37/38: Irritating to eyes, respiratory system and skin.
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 23-37/39-26
S23: Do not breathe vapour.
S37/39: Wear suitable gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: 3439
RTECS: MP6750000

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