4-Chloro-2-nitroaniline - analytical standard, ≥99.7%(HPLC) , CAS No.89-63-4

CAS: 89-63-4 Cat. No.: C103610 Molecular Weight: 172.57 Beilstein Registry Number: 512436 EC Number: 201-925-4

GRADE & PURITY Analytical standard, ≥99.7%(HPLC)

Synonyms

4-CHLORO-2-NITROANILINE|89-63-4|2-Nitro-4-chloroaniline|Benzenamine, 4-chloro-2-nitro-|p-Chloro-o-nitroaniline|PCON|Red Salt Nbgl|4-Chloro-2-nitrobenzenamine|Daito Red Base 3GL|Devol Red F|Devol Red Salt F|Red Base Ciba VI|Red Base Irga VI|Red Salt Ciba V

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

4-CHLORO-2-NITROANILINE | 89-63-4 | 2-Nitro-4-chloroaniline | Benzenamine, 4-chloro-2-nitro- | p-Chloro-o-nitroaniline | PCON | Red Salt Nbgl | 4-Chloro-2-nitrobenzenamine | Daito Red Base 3GL | Devol Red F | Devol Red Salt F | Red Base Ciba VI | Red Base Irga VI | Red Salt Ciba V

Specifications & Purity

analytical standard, ≥99.7%(HPLC)

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Purity

≥99.7%(HPLC)

Names and Identifiers

• Pubchem Sid: 528760352
• Canonical Smiles: C1=CC(=C(C=C1Cl)[N+](=O)[O-])N
• IUPAC Name: 4-chloro-2-nitroaniline
• InChIKey: PBGKNXWGYQPUJK-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
• Isomeric SMILES: C1=CC(=C(C=C1Cl)[N+](=O)[O-])N
• WGK Germany: 2
• RTECS: BX1575000
• UN Number: 2237
• Packing Group: III
• Molecular Weight: 172.57
• Beilstein: 512436
• Reaxy-Rn: 512436
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=512436&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

Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 375.8 °F
• Flash Point(°C): 191 °C
• Melt Point(°C): 116-117°C
• Molecular Weight: 172.570 g/mol
• XLogP3: 2.700
• 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. Yu-Fen Bao, Yi-Jie Wang, Yu-Chen Wang, Ding-Hua Liu.  (2023)  Homogeneous base catalyst with high activity and stability for synthesis of dimethyl carbonate by transesterification.  RSC Advances,  13  (14): (9347-9352).  [PMID:36959885] [10.1039/D3RA00164D]

2. Xuexi Chen, Jiahui Shen, Mei Wan, Ming Gao, Lina Yue.  (2020)  Comparative study on flame retardancy of multiple solid super acids-containing epoxy resin composites.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2020.101436]

3. Zhihua Cui, Xin Li, Xidong Wang, Kemei Pei, Weiguo Chen.  (2013)  Structure and properties of N-heterocycle-containing benzotriazoles as UV absorbers.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2013.09.045]