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Cyanoacetylene
CAS: 1070-71-9 | C3HN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1070-71-9
Molecular Formula:
C3HN
Molecular Weight:
51.047999999999995 g/mol
Names and Synonyms:
Cyanoacetylene
Common Name
Monocyanoacetylene
Synonym
Cyanoethyne
Synonym
Propynenitrile
Synonym
Cyanoacetylene
Synonym
Propiolonitrile
Synonym
2-Propynenitrile
Synonym
Identifiers:
SMILES:
C#CC#N
InChI:
InChI=1S/C3HN/c1-2-3-4/h1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 51.05 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyanoacetylene None | Legacy Database |
| cas-boiling-point | 42.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CC#C None | Legacy Database |
| cas-density | 0.8159 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3HN/c1-2-3-4/h1H None | Legacy Database |
| cas-inchi-key | InChIKey=LNDJVIYUJOJFSO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 5 °C None | Legacy Database |
| cas-name | 2-Propynenitrile None | Legacy Database |
| wikipedia-name | Cyanoacetylene None | Legacy Database |
| LogP | 0.14318 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 51.047999999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 51.010899032 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.446 | RDKit |