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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 Mass:
51.05 g/mol
Names and Synonyms:
Cyanoacetylene
2-Propynenitrile
Propiolonitrile
Cyanoacetylene
Propynenitrile
Cyanoethyne
Monocyanoacetylene
Identifiers:
SMILES:
C#CC#N
InChI:
InChI=1S/C3HN/c1-2-3-4/h1H
Key Properties
Boiling Point
42.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
5 °C
CAS Common Chemistry
Density
0.82 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 51.05 g/mol | CAS Common Chemistry |
| 51.047999999999995 g/mol | RDKit | |
| 51.010899032 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8159 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanoacetylene | CAS Common Chemistry |
| Boiling Point | 42.5 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC#C | CAS Common Chemistry |
| InChI | InChI=1S/C3HN/c1-2-3-4/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=LNDJVIYUJOJFSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5 °C | CAS Common Chemistry |
| Name | 2-Propynenitrile | CAS Common Chemistry |
| Cyanoacetylene | CAS Common Chemistry | |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 0.14318 | RDKit |
| Molar Refractivity | 14.446 | RDKit |
