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6-Chloro-2-nitrobenzonitrile - 98%, high purity , CAS No.6575-07-1
Basic Description
Synonyms
EN300-105133 | 2-nitro-6-chloro-benzonitrile | EINECS 229-496-9 | 3-Chloro-2-cyano-1-nitrobenzene | Benzonitrile, 2-chloro-6-nitro- | AC-4053 | AM62067 | 3-Chloro-2-cyanonitrobenzene | 6-Chloro-2-nitrobenzonitrile | A20942 | QQR38S559T | 6-Chloro-2-nitrob
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.
Names and Identifiers
Pubchem Sid
488185918
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488185918
IUPAC Name
2-chloro-6-nitrobenzonitrile
INCHI
InChI=1S/C7H3ClN2O2/c8-6-2-1-3-7(10(11)12)5(6)4-9/h1-3H
InChIKey
ZHLCARBDIRRRHD-UHFFFAOYSA-N
Smiles
C1=CC(=C(C(=C1)Cl)C#N)[N+](=O)[O-]
Isomeric SMILES
C1=CC(=C(C(=C1)Cl)C#N)[N+](=O)[O-]
WGK Germany
3
UN Number
3276
Molecular Weight
182.56
Reaxy-Rn
1369781
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1369781&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
116-118°C
Molecular Weight
182.560 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
181.988 Da
Monoisotopic Mass
181.988 Da
Topological Polar Surface Area
69.600 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
229.000
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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F1313045