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Molecule
2-Chloroacrylonitrile
CAS: 920-37-6 · C3H2ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 920-37-6
- Molecular Formula
- C3H2ClN
- Molecular Mass
- 87.51 g/mol
Identifiers
CAS Registry Number
920-37-6
SMILES
C=C(Cl)C#N
InChI Key
OYUNTGBISCIYPW-UHFFFAOYSA-N
InChI
InChI=1S/C3H2ClN/c1-3(4)2-5/h1H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.51 g/mol | CAS Common Chemistry |
| 87.509 g/mol | RDKit | |
| 87.506 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.08 g/cm3 @ 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 |
| 1.2625 | RDKit | |
| Molar Refractivity | 20.605999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 86.987576744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 87.51 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
