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Cs Gas
CAS: 2698-41-1 | C10H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2698-41-1
Molecular Formula:
C10H5ClN2
Molecular Mass:
188.62 g/mol
Names and Synonyms:
Cs Gas
Propanedinitrile, 2-[(2-chlorophenyl)methylene]-
Malononitrile, (o-chlorobenzylidene)-
Propanedinitrile, [(2-chlorophenyl)methylene]-
2-[(2-Chlorophenyl)methylene]propanedinitrile
2-Chlorobenzylidenemalononitrile
β,β-Dicyano-o-chlorostyrene
2-Chlorobenzalmalononitrile
(o-Chlorobenzal)malononitrile
(o-Chlorobenzylidene)malononitrile
CS (lacrimator)
o-Chlorobenzylidenemalonic nitrile
CS
CS(lacrimitor)
2-(o-Chlorophenyl)-1,1-dicyanoethylene
2-Chlorobenzylidenemalonodinitrile
NSC 542
NSC 637336
1-Chloro-2-(2,2-dicyanoethenyl)benzene
2-[(2-Chlorophenyl)methylene]malononitrile
2-(2-Chlorobenzylidene)malononitrile
[(2-Chlorophenyl)methylene]malononitrile
2-[(2-Chlorophenyl)methylidene]propanedinitrile
Identifiers:
SMILES:
N#CC(C#N)=Cc1ccccc1Cl
InChI:
InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
Key Properties
Boiling Point
310-315 °C
CAS Common Chemistry
Melting Point
95-96 °C
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 | 188.62 g/mol | CAS Common Chemistry |
| 188.61699999999996 g/mol | RDKit | |
| 188.01412584 g/mol | RDKit | |
| 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 |
| CS gas | 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 |
| Molar Refractivity | 50.655000000000015 | RDKit |
