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Acrylonitrile
CAS: 107-13-1 | C3H3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-13-1
Molecular Formula:
C3H3N
Molecular Mass:
53.06 g/mol
Names and Synonyms:
Acrylonitrile
2-Propenenitrile
Acrylonitrile
Acrylon
Carbacryl
Cyanoethylene
Fumigrain
Propenenitrile
VCN
Vinyl cyanide
Ventox
Cyanoethene
NSC 6362
Identifiers:
SMILES:
C=CC#N
InChI:
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
Key Properties
Boiling Point
77.3 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-82 °C
CAS Common Chemistry
Density
0.80 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 |
|---|---|---|
| Name | Acrylonitrile | CAS Common Chemistry |
| Molecular Mass | 53.06 g/mol | CAS Common Chemistry |
| 53.06399999999999 g/mol | RDKit | |
| 53.026549096 g/mol | RDKit | |
| 53.064 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8004 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acrylonitrile | CAS Common Chemistry |
| Boiling Point | 77.3 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -82 °C | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| 1 | chempirical lib | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| 12.0 Ų | chempirical lib | |
| LogP | 0.6959799999999999 | RDKit |
| 0.696 | RDKit | |
| 0.15 | chempirical lib | |
| Molar Refractivity | 15.81 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C3H3N
