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Molecule
Propionitrile
CAS: 107-12-0 · C3H5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-12-0
- Molecular Formula
- C3H5N
- Molecular Mass
- 55.08 g/mol
Identifiers
CAS Registry Number
107-12-0
SMILES
CCC#N
InChI Key
FVSKHRXBFJPNKK-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
Names and Synonyms
- Propionitrile Common Name
- Propanenitrile Synonym
- Propionitrile Synonym
- Cyanoethane Synonym
- Ether cyanatus Synonym
- Ethyl cyanide Synonym
- Hydrocyanic ether Synonym
- Propionic nitrile Synonym
- Propiononitrile Synonym
- Propylnitrile Synonym
- n-Propanenitrile Synonym
- NSC 7966 Synonym
- 1-Methylacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 55.08 g/mol | CAS Common Chemistry |
| 55.07999999999999 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7818 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propionitrile | 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 |
| 0.92 | RDKit | |
| Molar Refractivity | 15.904000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 55.042199159999996 g/mol | RDKit |
| Boiling Point | 97.2 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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Quick conversion
MW = 55.08 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5N.
