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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 Weight:
53.06399999999999 g/mol
Names and Synonyms:
Acrylonitrile
NSC 6362
Cyanoethene
Ventox
Vinyl cyanide
VCN
Propenenitrile
Fumigrain
Cyanoethylene
Carbacryl
Acrylon
Acrylonitrile
2-Propenenitrile
Identifiers:
SMILES:
C=CC#N
InChI:
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 53.06399999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 53.026549096 g/mol | RDKit |
| Heavy | Heavy Atom Count | 4 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 23.79 Ų | RDKit |
| Physical Properties | LogP | 0.6959799999999999 | RDKit |
| molecular_mass | 53.06 g/mol | Legacy Database | |
| density | 0.80 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Acrylonitrile | Legacy Database | |
| cas-boiling-point | 77.3 °C @ Press: 760 Torr | Legacy Database | |
| cas-canonical-smile | N#CC=C | Legacy Database | |
| cas-density | 0.8004 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 | Legacy Database | |
| cas-inchi-key | InChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -82 °C | Legacy Database | |
| cas-name | Acrylonitrile | Legacy Database | |
| wikipedia-name | Acrylonitrile | Legacy Database | |
| Molar | Molar Refractivity | 15.81 | RDKit |
