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Propionitrile
CAS: 107-12-0 | C3H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-12-0
Molecular Formula:
C3H5N
Molecular Weight:
55.07999999999999 g/mol
Names and Synonyms:
Propionitrile
Common Name
1-Methylacetonitrile
Synonym
NSC 7966
Synonym
n-Propanenitrile
Synonym
Propylnitrile
Synonym
Propiononitrile
Synonym
Propionic nitrile
Synonym
Hydrocyanic ether
Synonym
Ethyl cyanide
Synonym
Ether cyanatus
Synonym
Cyanoethane
Synonym
Propionitrile
Synonym
Propanenitrile
Synonym
Identifiers:
SMILES:
CCC#N
InChI:
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
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
100
80
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40
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 | 55.08 g/mol | Legacy Database |
| density | 0.78 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Propionitrile None | Legacy Database |
| cas-boiling-point | 97.2 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC None | Legacy Database |
| cas-density | 0.7818 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FVSKHRXBFJPNKK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -91.8 °C None | Legacy Database |
| cas-name | Propionitrile None | Legacy Database |
| wikipedia-name | Propionitrile None | Legacy Database |
| LogP | 0.91998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 55.07999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 55.042199159999996 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 | 15.904000000000002 | RDKit |