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2-Chloroacrylonitrile
CAS: 920-37-6 | C3H2ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
920-37-6
Molecular Formula:
C3H2ClN
Molecular Weight:
87.509 g/mol
Names and Synonyms:
2-Chloroacrylonitrile
Synonym
2-Propenenitrile, 2-chloro-
Synonym
Acrylonitrile, 2-chloro-
Synonym
2-Chloro-2-propenenitrile
Synonym
α-Chloroacrylonitrile
Synonym
1-Chloro-1-cyanoethene
Synonym
1-Chloro-1-cyanoethylene
Synonym
2-Chloroacrylonitrile
Synonym
1-Cyano-1-chloroethene
Synonym
1-Cyanovinyl chloride
Synonym
2-Chloropropenenitrile
Synonym
NSC 511714
Synonym
Identifiers:
SMILES:
C=C(Cl)C#N
InChI:
InChI=1S/C3H2ClN/c1-3(4)2-5/h1H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 87.51 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 88.5 °C None | Legacy Database |
| cas-canonical-smile | N#CC(Cl)=C None | Legacy Database |
| cas-density | 1.08 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H2ClN/c1-3(4)2-5/h1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OYUNTGBISCIYPW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -65 °C None | Legacy Database |
| cas-name | 2-Chloroacrylonitrile None | Legacy Database |
| LogP | 1.26248 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.509 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.987576744 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 20.605999999999998 | RDKit |