2,6-Dinitroaniline - ≥96% , CAS No.606-22-4

CAS: 606-22-4 Cat. No.: D100405 Molecular Weight: 183.12 Beilstein Registry Number: 2214886 EC Number: 210-108-1

GRADE & PURITY ≥96%

Synonyms

AI3-52363 | AKOS003588999 | W-111703 | (2,6-dinitro-phenyl)-amine | 2,6-Dinitroaniline | 2,6-Dinitroaniline, 95% | NSC93399 | NSC-93399 | EN300-39942 | NSC 93399 | A23808 | FT-0610711 | Aniline, 2,6-dinitro- | CCRIS 3108 | DTXSID70209402 | AC-2794 | WLN:

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Overview

2,6-Dinitroaniline is a dinitroaniline. It serves as precursor to various new 1,2,3-trisubstituted halobenzene derivatives.
2,6-Dinitroaniline was used in the preparation of 2,6-dinitroiodobenzene.

Specifications

Synonyms

AI3-52363 | AKOS003588999 | W-111703 | (2, 6-dinitro-phenyl)-amine | 2, 6-Dinitroaniline | 2, 6-Dinitroaniline, 95% | NSC93399 | NSC-93399 | EN300-39942 | NSC 93399 | A23808 | FT-0610711 | Aniline, 2, 6-dinitro- | CCRIS 3108 | DTXSID70209402 | AC-2794 | WLN:

Specifications & Purity

≥96%

Storage

Protected from light, Room temperature

Shipped In

FedEx DG Service

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488184207
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184207
• Canonical Smiles: C1=CC(=C(C(=C1)[N+](=O)[O-])N)[N+](=O)[O-]
• IUPAC Name: 2,6-dinitroaniline
• InChIKey: QFUSCYRJMXLNRB-UHFFFAOYSA-N
• INCHI: 1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2
• Isomeric SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])N)[N+](=O)[O-]
• WGK Germany: 2
• RTECS: BX9200000
• UN Number: 1596
• Molecular Weight: 183.12
• Beilstein: 2214886
• Reaxy-Rn: 2214886
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2214886&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Primary amine - Organonitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by 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

• Solubility: Insoluble in water.
• Sensitivity: Light sensitive.
• Melt Point(°C): 137-139°C
• Molecular Weight: 183.120 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 183.028 Da
• Monoisotopic Mass: 183.028 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 199.000
• 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. Chuanrui Qin, Mengtao Dang, Yifei Meng, Dongfeng Zhao.  (2023)  Fusion calorimetric experiments and QSPR modeling to inversely explore the accuracy of thermodynamic methods: A case study of the apparent activation energies of 18 aromatic nitro compounds.  PROCESS SAFETY AND ENVIRONMENTAL PROTECTION,      [PMID:] [10.1016/j.psep.2023.02.020]