Products Categories
CAS No.: | 1070-71-9 |
---|---|
Name: | Cyanoacetylene |
Article Data: | 42 |
Molecular Structure: | |
Formula: | C3HN |
Molecular Weight: | 51.0476 |
Synonyms: | Propiolonitrile(6CI,8CI);2-Propynenitrile (9CI);Monocyanoacetylene;Propynenitrile; |
Density: | 0.925 g/cm3 |
Melting Point: | 5℃ |
Boiling Point: | 42.5 °C at 760 mmHg |
Flash Point: | -30.497 °C |
Solubility: | Soluble in ethanol, insoluble in water |
PSA: | 23.79000 |
LogP: | 0.14318 |
Conditions | Yield |
---|---|
With phosphorus pentoxide; silica gel at 140℃; for 1h; | 97% |
Conditions | Yield |
---|---|
With phosphorus pentaoxide | 85% |
With phosphorus pentoxide at 180℃; | 70% |
With phosphorus pentoxide at 120℃; | 61% |
Conditions | Yield |
---|---|
37% |
Conditions | Yield |
---|---|
With phosphorus pentoxide at 100 - 370℃; self-propagating stationary heat wave mode; | A n/a B 33% |
2-amino-4-phenyl-4H-pyran-3,5-dicarbonitrile
A
propiolonitrile
B
(E)-2-cyano-3-phenylacrylamide
Conditions | Yield |
---|---|
In dichloromethane for 1h; Irradiation; | A 22% B 17% C 23% |
α-picoline
A
methane
B
hydrogen cyanide
C
propiolonitrile
D
1,3-cyclopentadiene-1-carbonitrile
E
acetylene
Conditions | Yield |
---|---|
In gas at 1350 - 1500℃; under 10640 - 12160 Torr; Mechanism; Product distribution; single-pulse shock tube experiments; |
Butadiyne
cyanoacetylene cation radical
A
propiolonitrile
B
diacetylene radical cation
C
Hexa-1,3,5-triyne
Conditions | Yield |
---|---|
In various solvent(s) at 23.9℃; under 0.3 Torr; Product distribution; Rate constant; in a Selected-Ion Flow Tube (SIFT) apparatus; |
Conditions | Yield |
---|---|
at -260.2℃; for 0.5h; Irradiation; photolysis, λ>210 nm; |
C3(3)HN
propiolonitrile
Conditions | Yield |
---|---|
With amine buffer; water at 25℃; Rate constant; μ = 0.10 M; |
Conditions | Yield |
---|---|
In gas Product distribution; Irradiation; |
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. |