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Acrylonitrile
CAS: 107-13-1 | C3H3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-13-1
Molecular Formula:
C3H3N
Molecular Weight:
53.06399999999999 g/mol
Names and Synonyms:
Acrylonitrile
Common Name
NSC 6362
Synonym
Cyanoethene
Synonym
Ventox
Synonym
Vinyl cyanide
Synonym
VCN
Synonym
Propenenitrile
Synonym
Fumigrain
Synonym
Cyanoethylene
Synonym
Carbacryl
Synonym
Acrylon
Synonym
Acrylonitrile
Synonym
2-Propenenitrile
Synonym
Identifiers:
SMILES:
C=CC#N
InChI:
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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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 | 53.06 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acrylonitrile None | Legacy Database |
| cas-boiling-point | 77.3 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CC=C None | Legacy Database |
| cas-density | 0.8004 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -82 °C None | Legacy Database |
| cas-name | Acrylonitrile None | Legacy Database |
| wikipedia-name | Acrylonitrile None | Legacy Database |
| LogP | 0.6959799999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 53.06399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 53.026549096 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 | 15.81 | RDKit |