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Molecule
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
Identifiers
CAS Registry Number
75-05-8
SMILES
CC#N
InChI Key
WEVYAHXRMPXWCK-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N/c1-2-3/h1H3
Names and Synonyms
- Acetonitrile Common Name
- Acetonitrile Synonym
- Cyanomethane Synonym
- Ethanenitrile Synonym
- Ethyl nitrile Synonym
- Methane, cyano- Synonym
- Methanecarbonitrile Synonym
- Methyl cyanide Synonym
- Methyl cyanide (MeCN) Synonym
- Acetonitrile cluster Synonym
- NSC 7593 Synonym
- ACN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 41.05 g/mol | CAS Common Chemistry |
| 41.053 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.78745 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetonitrile | 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 |
| 0.5299 | RDKit | |
| Molar Refractivity | 11.287 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 41.026549096 g/mol | RDKit |
| Boiling Point | 81.6 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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.
External Resources
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MW = 41.05 g/mol; density = 0.790 g/mL. Edit any field — others recompute live.
