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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 Mass:
55.08 g/mol
Names and Synonyms:
Propionitrile
Propanenitrile
Propionitrile
Cyanoethane
Ether cyanatus
Ethyl cyanide
Hydrocyanic ether
Propionic nitrile
Propiononitrile
Propylnitrile
n-Propanenitrile
NSC 7966
1-Methylacetonitrile
Identifiers:
SMILES:
CCC#N
InChI:
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
Key Properties
Boiling Point
97.2 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-91.8 °C
CAS Common Chemistry
Density
0.78 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 | 55.08 g/mol | CAS Common Chemistry |
| 55.07999999999999 g/mol | RDKit | |
| 55.042199159999996 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7818 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propionitrile | CAS Common Chemistry |
| Boiling Point | 97.2 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FVSKHRXBFJPNKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -91.8 °C | CAS Common Chemistry |
| Name | Propionitrile | 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 | 0.91998 | RDKit |
| Molar Refractivity | 15.904000000000002 | RDKit |
