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

CAS: 89-61-2 Cat. No.: D109470 Formula: Cl₂C₆H₃NO₂ 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

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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 89-61-2, the molecular formula is C6H3Cl2NO2, and the molecular weight is 192 g/mol. InChIKey RZKKOBGFCAHLCZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.