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Dicyanoacetylene

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Name

Dicyanoacetylene

EINECS
CAS No. 1071-98-3 Density 1.176g/cm3
Solubility Melting Point
Formula C4N2 Boiling Point 76.5°Cat760mmHg
Molecular Weight 76.09 Flash Point °C
Transport Information Appearance
Safety The pure material and concentrated solutions are potenially explosive. Ignites in air at 130°C. The flame temperature in oxygen can reach 4700°C. When heated to decomposition it emits toxic fumes of CN and NOx. See also NITRILES and ACETYLENE COMPOUNDS and ALKYNES. Risk Codes
Molecular Structure Molecular Structure of 1071-98-3 (2-Butynedinitrile) Hazard Symbols
Synonyms

Acetylenedicarbonitrile(6CI,7CI,8CI); 1,2-Dicyanoacetylene; 1,2-Dicyanoethyne; Dicyanoacetylene;Dicyanoethyne

 

Chemistry

Empirical Formula: C4N2
Molecular Weight: 76.0562 g/mol
Index of Refraction: 1.481
Density: 1.176 g/cm3 
Melting point: 20.5 °C
Enthalpy of Vaporization: 31.76 kJ/mol
Boiling Point: 76.5 °C at 760 mmHg
Vapour Pressure: 101 mmHg at 25 °C
Structure of Dicyanoacetylene (CAS NO.1071-98-3):
                
IUPAC Name of Dicyanoacetylene (CAS NO.1071-98-3): But-2-ynedinitrile
Canonical SMILES: C(#CC#N)C#N
InChI: InChI=1S/C4N2/c5-3-1-2-4-6
InChIKey: ZEHZNAXXOOYTJM-UHFFFAOYSA-N

Uses

  Dicyanoacetylene (CAS NO.1071-98-3) is a useful reagent for Diels-Alder reactions with unreactive dienes. And, it has bben added to the aromatic compound durene to form a substituted bicyclooctatriene.

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo subcutaneous 195mg/kg (195mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
LUNGS, THORAX, OR RESPIRATION: DYSPNEA
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 152, Pg. 1707, 1911.
mouse LD50 oral 526mg/kg (526mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
"Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 106, 1999.
rabbit LDLo intravenous 73mg/kg (73mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 152, Pg. 1707, 1911.
rat LC50 inhalation 12mg/m3 (12mg/m3) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA "Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 106, 1999.
rat LD50 oral 441mg/kg (441mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
"Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 106, 1999.

Consensus Reports

CYANIDE and its compounds are on the Community Right-To-Know List.

Safety Profile

The pure material and concentrated solutions are potenially explosive. Ignites in air at 130°C. The flame temperature in OXYGEN can reach 4700°C. When heated to decomposition it emits toxic fumes of CN and NOx. See also NITRILES and ACETYLENE COMPOUNDS and ALKYNES.

Specification

 Dicyanoacetylene ,its cas register number is 1071-98-3. It also can be called But-2-ynedinitrile ;and Carbon subnitride . It has a linear structure with alternating triple and single covalent bonds, and it can explode to carbon powder and nitrogen gas for its high endothermic heat of formation. As of 2006, its the detection in the interstellar medium has been impossible, because its symmetry means it has no rotational microwave spectrum. 

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