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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 Mass:
87.51 g/mol
Names and Synonyms:
2-Chloroacrylonitrile
2-Propenenitrile, 2-chloro-
Acrylonitrile, 2-chloro-
2-Chloro-2-propenenitrile
α-Chloroacrylonitrile
1-Chloro-1-cyanoethene
1-Chloro-1-cyanoethylene
2-Chloroacrylonitrile
1-Cyano-1-chloroethene
1-Cyanovinyl chloride
2-Chloropropenenitrile
NSC 511714
Identifiers:
SMILES:
C=C(Cl)C#N
InChI:
InChI=1S/C3H2ClN/c1-3(4)2-5/h1H2
Key Properties
Boiling Point
88.5 °C
CAS Common Chemistry
Melting Point
-65 °C
CAS Common Chemistry
Density
1.08 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 | 87.51 g/mol | CAS Common Chemistry |
| 87.509 g/mol | RDKit | |
| 86.987576744 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.08 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 88.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(Cl)=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H2ClN/c1-3(4)2-5/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OYUNTGBISCIYPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -65 °C | CAS Common Chemistry |
| Name | 2-Chloroacrylonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.26248 | RDKit |
| Molar Refractivity | 20.605999999999998 | RDKit |
