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4-Chloro-3,5-dinitrobenzonitrile - 98%, high purity , CAS No.1930-72-9
Basic Description
Synonyms
A813625 | 4-Chloro-3,5-dinitrobenzonitrile | 4-Chloro-3,5-dinitro-benzonitrile | 4-cyano-2,6-dinitrochlorobenzene | J-012496 | SY073888 | EINECS 217-686-4 | AS-81431 | BDBM50101935 | FT-0618058 | InChI=1/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Nitrobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Nitrobenzenes
Alternative Parents
Nitroaromatic compounds Benzonitriles Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrobenzene - Nitroaromatic compound - Benzonitrile - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carbonitrile - Nitrile - Organic oxoazanium - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488182195
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488182195
IUPAC Name
4-chloro-3,5-dinitrobenzonitrile
INCHI
InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
InChIKey
SCGDEDHSPCXGEC-UHFFFAOYSA-N
Smiles
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C#N
Isomeric SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C#N
WGK Germany
3
RTECS
DI2990000
Molecular Weight
227.56
Reaxy-Rn
1990451
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1990451&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
140 °C
Molecular Weight
227.560 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
0
Exact Mass
226.973 Da
Monoisotopic Mass
226.973 Da
Topological Polar Surface Area
115.000 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
303.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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D2501651