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Cyanoacetylene

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Name

Cyanoacetylene

EINECS N/A
CAS No. 1070-71-9 Density 0.925 g/cm3
PSA 23.79000 LogP 0.14318
Solubility Soluble in ethanol, insoluble in water Melting Point 5℃
Formula C3HN Boiling Point 42.5 °C at 760 mmHg
Molecular Weight 51.0476 Flash Point -30.497 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1070-71-9 (Cyanoacetylene) Hazard Symbols N/A
Synonyms

Propiolonitrile(6CI,8CI);2-Propynenitrile (9CI);Monocyanoacetylene;Propynenitrile;

Article Data 42

Cyanoacetylene Synthetic route

79-05-0

Propionamid

1070-71-9

propiolonitrile

Conditions
ConditionsYield
With phosphorus pentoxide; silica gel at 140℃; for 1h;97%
7341-96-0

2-propynamide

1070-71-9

propiolonitrile

Conditions
ConditionsYield
With phosphorus pentaoxide85%
With phosphorus pentoxide at 180℃;70%
With phosphorus pentoxide at 120℃;61%
19158-51-1

P-toluenesulfonyl cyanide

994-89-8

tributylethynyltin

1070-71-9

propiolonitrile

Conditions
ConditionsYield
37%
543-21-5

Cellocidin

A

1070-71-9

propiolonitrile

B

1071-98-3

2-butynedinitrile

Conditions
ConditionsYield
With phosphorus pentoxide at 100 - 370℃; self-propagating stationary heat wave mode;A n/a
B 33%
101342-39-6

2-amino-4-phenyl-4H-pyran-3,5-dicarbonitrile

A

1070-71-9

propiolonitrile

B

709-79-5, 148238-27-1, 15795-18-3

(E)-2-cyano-3-phenylacrylamide

C

1,3-Dicyano-4-phenyl-cyclobut-2-enecarboxylic acid amide

Conditions
ConditionsYield
In dichloromethane for 1h; Irradiation;A 22%
B 17%
C 23%
109-06-8

α-picoline

A

34557-54-5

methane

B

74-90-8

hydrogen cyanide

C

1070-71-9

propiolonitrile

D

20830-58-4

1,3-cyclopentadiene-1-carbonitrile

E

74-86-2

acetylene

Conditions
ConditionsYield
In gas at 1350 - 1500℃; under 10640 - 12160 Torr; Mechanism; Product distribution; single-pulse shock tube experiments;
460-12-8

Butadiyne

1070-71-9

cyanoacetylene cation radical

A

1070-71-9

propiolonitrile

B

460-12-8

diacetylene radical cation

C

3161-99-7

Hexa-1,3,5-triyne

D

Buta-1,3-diyne; compound with buta-1,3-diyne

Conditions
ConditionsYield
In various solvent(s) at 23.9℃; under 0.3 Torr; Product distribution; Rate constant; in a Selected-Ion Flow Tube (SIFT) apparatus;
7129-66-0

3,4-Didehydropyridine

A

460-12-8

Butadiyne

B

1070-71-9

propiolonitrile

C

74-86-2

acetylene

Conditions
ConditionsYield
at -260.2℃; for 0.5h; Irradiation; photolysis, λ>210 nm;
1070-71-9

propiolonitrile

Conditions
ConditionsYield
With amine buffer; water at 25℃; Rate constant; μ = 0.10 M;
107-13-1

acrylonitrile

A

1070-71-9

propiolonitrile

B

C2H2*CHN

Conditions
ConditionsYield
In gas Product distribution; Irradiation;

Cyanoacetylene Specification

The Cyanoacetylene, with the CAS registry number 1070-71-9, is also known as Propynenitrile. It belongs to the product category of Pharmaceutical Intermediates. This chemical's molecular formula is C3HN and molecular weight is 51.05. What's more, its IUPAC name is prop-2-ynenitrile. It is sensitive to air and light. It is used as pharmaceutical intermediates. It is the simplest cyanopolyyne. It has been detected by spectroscopic methods in interstellar clouds and in the atmosphere of Saturn's moon Titan. It is one of the molecules that was produced in the Miller-Urey experiment.

Physical properties of Cyanoacetylene are: (1)ACD/LogP: 0.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.66; (4)ACD/BCF (pH 5.5): 1.87; (5)ACD/KOC (pH 5.5): 54.5; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.41; (11)Molar Refractivity: 13.68 cm3; (12)Molar Volume: 55.2 cm3; (13)Surface Tension: 39.9 dyne/cm; (14)Density: 0.924 g/cm3; (15)Enthalpy of Vaporization: 28.67 kJ/mol; (16)Boiling Point: 42.5 °C at 760 mmHg; (17)Vapour Pressure: 391 mmHg at 25°C.

Preparation: this chemical can be prepared by propynoic acid amide at the temperature of 180 °C. This reaction will need reagent P2O5. The yield is about 70%.

Uses of Cyanoacetylene: it can be used to produce 2-cyanonorbornadiene at the ambient temperature. It will need solvent CH2Cl2 with the reaction time of 12 hours. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C#CC#N
(2)InChI: InChI=1S/C3HN/c1-2-3-4/h1H
(3)InChIKey: LNDJVIYUJOJFSO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo subcutaneous 48mg/kg (48mg/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.
rabbit LDLo intravenous 15mg/kg (15mg/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.

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