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Acetonitrile
CAS: 75-05-8 | C2H3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-05-8
Molecular Formula:
C2H3N
Molecular Weight:
41.053 g/mol
Names and Synonyms:
Acetonitrile
Common Name
ACN
Synonym
NSC 7593
Synonym
Acetonitrile cluster
Synonym
Methyl cyanide (MeCN)
Synonym
Methyl cyanide
Synonym
Methanecarbonitrile
Synonym
Methane, cyano-
Synonym
Ethyl nitrile
Synonym
Ethanenitrile
Synonym
Cyanomethane
Synonym
Acetonitrile
Synonym
Identifiers:
SMILES:
CC#N
InChI:
InChI=1S/C2H3N/c1-2-3/h1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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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120
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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 | 41.05 g/mol | Legacy Database |
| density | 0.79 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetonitrile None | Legacy Database |
| cas-boiling-point | 81.6 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CC None | Legacy Database |
| cas-density | 0.78745 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3N/c1-2-3/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -45 °C None | Legacy Database |
| cas-name | Acetonitrile None | Legacy Database |
| wikipedia-name | Acetonitrile None | Legacy Database |
| LogP | 0.52988 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 41.053 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 41.026549096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 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 | 11.287 | RDKit |