2,5-Dichloronitrobenzene - ≥99% , CAS No.89-61-2

CAS: 89-61-2 Cat. No.: D109470 Molecular Weight: 192 Beilstein Registry Number: 778109 EC Number: 201-923-3

GRADE & PURITY ≥99%

Synonyms

Benzene,4-dichloro-2-nitro- | DTXSID7052602 | NSC 406125 | Nitro-p-dichlorobenzene | 1,4-DICHLORO-2-NITROBENZENE [HSDB] | 2,5-Dichlornitrobenzen | 2,5-Dichlornitrobenzen [Czech] | 1,4-dichloronitrobenzene | HSDB 8024 | NSC406125 | NSC-406125 | 1,4-Dichlor

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

Benzene, 4-dichloro-2-nitro- | DTXSID7052602 | NSC 406125 | Nitro-p-dichlorobenzene | 1, 4-DICHLORO-2-NITROBENZENE [HSDB] | 2, 5-Dichlornitrobenzen | 2, 5-Dichlornitrobenzen [Czech] | 1, 4-dichloronitrobenzene | HSDB 8024 | NSC406125 | NSC-406125 | 1, 4-Dichlor

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180229
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180229
• Canonical Smiles: C1=CC(=C(C=C1Cl)[N+](=O)[O-])Cl
• IUPAC Name: 1,4-dichloro-2-nitrobenzene
• InChIKey: RZKKOBGFCAHLCZ-UHFFFAOYSA-N
• INCHI: 1S/C6H3Cl2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1Cl)[N+](=O)[O-])Cl
• WGK Germany: 3
• RTECS: CZ5260000
• UN Number: 2811
• Molecular Weight: 192
• Beilstein: 778109
• Reaxy-Rn: 778109
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=778109&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 Dichlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 1,4-dichlorobenzene - 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 - 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.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, ethanol, ether, benzene, carbon disulfide. Slightly soluble in carbon tetrachloride.
• Sensitivity: Air Sensitive
• Flash Point(°F): 275 °F
• Flash Point(°C): 125℃
• Boil Point(°C): 267°C
• Melt Point(°C): 56°C
• Molecular Weight: 192.000 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 190.954 Da
• Monoisotopic Mass: 190.954 Da
• Topological Polar Surface Area: 45.800 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. Linlin Chen, Junjie Shao, Hui Chen, Caiqin Wang, Xinyi Gao, Xiangyang Xu, Liang Zhu.  (2018)  Cathode potential regulation in a coupled bioelectrode-anaerobic sludge system for effective dechlorination of 2,4-dichloronitrobenzene.  BIORESOURCE TECHNOLOGY,      [PMID:29413921] [10.1016/j.biortech.2018.01.092]