2,3-Dichloro-6-nitrobenzonitrile - ≥98% , CAS No.2112-22-3

CAS: 2112-22-3 Cat. No.: D182740 Molecular Weight: 217 EC Number: 640-513-2

GRADE & PURITY ≥98%

Synonyms

DTXSID20371087 | AMY778 | MFCD00728596 | SCHEMBL272708 | 2,3-Dichloro-6-nitrobenzonitrile, 97% | A22820 | 2-Cyano-3,4-dichloronitrobenzene | F11635 | FT-0609546 | AS-9167 | 2,3-Dichloro-6-nitrobenzonitrile | AKOS015850387 | RDFDRMZYAXQLRT-UHFFFAOYSA-N | B

Storage

Room temperature

Shipped In

Normal

Overview

2,3-Dichloro-6-nitrobenzonitrile can be synthesized from 4-nitro-1,2,3-trichlorobenzene. It is formed as an intermediate during the synthesis of anagrelide.

Specifications

Synonyms

DTXSID20371087 | AMY778 | MFCD00728596 | SCHEMBL272708 | 2, 3-Dichloro-6-nitrobenzonitrile, 97% | A22820 | 2-Cyano-3, 4-dichloronitrobenzene | F11635 | FT-0609546 | AS-9167 | 2, 3-Dichloro-6-nitrobenzonitrile | AKOS015850387 | RDFDRMZYAXQLRT-UHFFFAOYSA-N | B

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192772
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192772
• Canonical Smiles: C1=CC(=C(C(=C1[N+](=O)[O-])C#N)Cl)Cl
• IUPAC Name: 2,3-dichloro-6-nitrobenzonitrile
• InChIKey: RDFDRMZYAXQLRT-UHFFFAOYSA-N
• INCHI: 1S/C7H2Cl2N2O2/c8-5-1-2-6(11(12)13)4(3-10)7(5)9/h1-2H
• Isomeric SMILES: C1=CC(=C(C(=C1[N+](=O)[O-])C#N)Cl)Cl
• WGK Germany: 3
• Molecular Weight: 217
• Reaxy-Rn: 2109741
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2109741&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 Benzonitriles 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 - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Nitrile - Carbonitrile - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen 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

Chemical and Physical Properties

• Melt Point(°C): 93-96°C
• Molecular Weight: 217.010 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 215.949 Da
• Monoisotopic Mass: 215.949 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 257.000
• 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