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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 Mass:
41.05 g/mol
Names and Synonyms:
Acetonitrile
Acetonitrile
Cyanomethane
Ethanenitrile
Ethyl nitrile
Methane, cyano-
Methanecarbonitrile
Methyl cyanide
Methyl cyanide (MeCN)
Acetonitrile cluster
NSC 7593
ACN
Identifiers:
SMILES:
CC#N
InChI:
InChI=1S/C2H3N/c1-2-3/h1H3
Key Properties
Boiling Point
81.6 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-45 °C
CAS Common Chemistry
Density
0.79 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 | 41.05 g/mol | CAS Common Chemistry |
| 41.053 g/mol | RDKit | |
| 41.026549096 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.78745 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetonitrile | CAS Common Chemistry |
| Boiling Point | 81.6 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N/c1-2-3/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45 °C | CAS Common Chemistry |
| Name | Acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 3 | 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 | 0.52988 | RDKit |
| Molar Refractivity | 11.287 | RDKit |
