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Molecule
Cs Gas
CAS: 2698-41-1 · C10H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2698-41-1
- Molecular Formula
- C10H5ClN2
- Molecular Mass
- 188.62 g/mol
Identifiers
CAS Registry Number
2698-41-1
SMILES
N#CC(C#N)=Cc1ccccc1Cl
InChI Key
JJNZXLAFIPKXIG-UHFFFAOYSA-N
InChI
InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
Names and Synonyms
- Cs Gas Common Name
- Propanedinitrile, 2-[(2-chlorophenyl)methylene]- Synonym
- Malononitrile, (o-chlorobenzylidene)- Synonym
- Propanedinitrile, [(2-chlorophenyl)methylene]- Synonym
- 2-[(2-Chlorophenyl)methylene]propanedinitrile Synonym
- 2-Chlorobenzylidenemalononitrile Synonym
- β,β-Dicyano-o-chlorostyrene Synonym
- 2-Chlorobenzalmalononitrile Synonym
- (o-Chlorobenzal)malononitrile Synonym
- (o-Chlorobenzylidene)malononitrile Synonym
- CS (lacrimator) Synonym
- o-Chlorobenzylidenemalonic nitrile Synonym
- CS Synonym
- CS(lacrimitor) Synonym
- 2-(o-Chlorophenyl)-1,1-dicyanoethylene Synonym
- 2-Chlorobenzylidenemalonodinitrile Synonym
- NSC 542 Synonym
- NSC 637336 Synonym
- 1-Chloro-2-(2,2-dicyanoethenyl)benzene Synonym
- 2-[(2-Chlorophenyl)methylene]malononitrile Synonym
- 2-(2-Chlorobenzylidene)malononitrile Synonym
- [(2-Chlorophenyl)methylene]malononitrile Synonym
- 2-[(2-Chlorophenyl)methylidene]propanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.62 g/mol | CAS Common Chemistry |
| 188.61699999999996 g/mol | RDKit | |
| 188.617 g/mol | RDKit | |
| 188.614 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/CS_gas | CAS Common Chemistry |
| Boiling Point | 310-315 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(C#N)=CC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=JJNZXLAFIPKXIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | 2-Chlorobenzylidenemalononitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 2.7705600000000006 | RDKit |
| 2.7706 | RDKit | |
| Molar Refractivity | 50.655000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.01412584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 188.62 g/mol. Edit any field — others recompute live.
