2-Chloro-5-nitroaniline - ≥96% , CAS No.6283-25-6

CAS: 6283-25-6 Cat. No.: C661411 Molecular Weight: 172.57 Beilstein Registry Number: 2208878 EC Number: 228-498-7

GRADE & PURITY ≥96%

Synonyms

2-CHLORO-5-NITROANILINE|6283-25-6|Benzenamine, 2-chloro-5-nitro-|6-Chloro-3-nitroaniline|2-chloro-5-nitro aniline|Aniline, 2-chloro-5-nitro-|2-Chloro-5-nitrobenzenamine|2-chloro-5-nitrophenylamine|NSC-7791|DTXSID6038827|PO198891S5|Aniline, 6-chloro-3-nitr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-CHLORO-5-NITROANILINE | 6283-25-6 | Benzenamine, 2-chloro-5-nitro- | 6-Chloro-3-nitroaniline | 2-chloro-5-nitro aniline | Aniline, 2-chloro-5-nitro- | 2-Chloro-5-nitrobenzenamine | 2-chloro-5-nitrophenylamine | NSC-7791 | DTXSID6038827 | PO198891S5 | Aniline, 6-chloro-3-nitr

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504753092
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753092
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])N)Cl
• IUPAC Name: 2-chloro-5-nitroaniline
• InChIKey: KWIXNFOTNVKIGM-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])N)Cl
• WGK Germany: 3
• RTECS: BX1500000
• Molecular Weight: 172.57
• Beilstein: 2208878
• Reaxy-Rn: 2208878
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208878&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aniline and substituted anilines Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic zwitterion - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 191℃
• Flash Point(°C): 191℃
• Melt Point(°C): 120°C
• Molecular Weight: 172.570 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 172.004 Da
• Monoisotopic Mass: 172.004 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 159.000
• 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

References

1. Jing-Bo Liu, Yu-Xin Li, Xiu-Lan Zhang, Xue-Wen Hua, Chang-Chun Wu, Wei Wei, Ying-Ying Wan, Dan-Dan Cheng, Li-Xia Xiong, Na Yang, Hai-Bin Song, Zheng-Ming Li.  (2016)  Novel Anthranilic Diamide Scaffolds Containing N-Substituted Phenylpyrazole as Potential Ryanodine Receptor Activators.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:27109555] [10.1021/acs.jafc.6b00380]