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2698-41-1 molecular structure
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2-[(2-chlorophenyl)methylidene]propanedinitrile

ChemBase ID: 126749
Molecular Formular: C10H5ClN2
Molecular Mass: 188.6131
Monoisotopic Mass: 188.01412585
SMILES and InChIs

SMILES:
Clc1ccccc1C=C(C#N)C#N
Canonical SMILES:
N#CC(=Cc1ccccc1Cl)C#N
InChI:
InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
InChIKey:
JJNZXLAFIPKXIG-UHFFFAOYSA-N

Cite this record

CBID:126749 http://www.chembase.cn/molecule-126749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-chlorophenyl)methylidene]propanedinitrile
IUPAC Traditional name
CS gas
Synonyms
Tear gas
CS gas
2-[(2-Chlorophenyl)methylene]propanedinitrile
(o-Chlorobenzylidene)malononitrile
[(2-Chlorophenyl)methylene]propanedinitrile
1-Chloro-2-(2,2-dicyanoethenyl)benzene
2-(o-Chlorophenyl)-1,1-dicyanoethylene
NSC 542
NSC 637336
o-Chlorobenzylidenemalonic Nitrile
β,β-Dicyano-o-chlorostyrene
2-Chlorobenzylidene MalononitrileDiscontinued controlled Chemical weapons precusor.
CAS Number
2698-41-1
PubChem SID
162221077
PubChem CID
17604
Chemspider ID
16644
Wikipedia Title
CS_gas

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
C364545 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7766051  LogD (pH = 7.4) 2.7766051 
Log P 2.7766051  Molar Refractivity 51.8976 cm3
Polarizability 19.080103 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White crystalline powder
Colourless gas when burned
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Melting Point
93°C, (366.15 K), (199.4 °F) expand Show data source
Boiling Point
310 °C, (583.15 K), (590 °F) expand Show data source
Density
1.04 g/cm3 expand Show data source
Vapor Pressure
(mm Hg) 3.4 × 10-5 at 20 °C expand Show data source
MSDS Link
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NFPA704
NFPA 704 diagram
1
2
0
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Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - C364545 external link
The defining component of tear gas (CS gas).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brone, B., et al.: Toxicol. App. Pharmacol., 231, 150 (2008)
  • • Alqasoumi, S., et al.: Bioorg. Med. Chem. Lett., 19, 6939 (2008)
  • • Jiang, H., et al.: Prepar. Biochem. Biotechnol., 39, 194 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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