2,4-Dinitrodiphenylamine - ≥98% , CAS No.961-68-2

CAS: 961-68-2 Cat. No.: D154907 Formula: C₁₂H₉N₃O₄ Molecular Weight: 259.22 Beilstein Registry Number: 12(3)1683 EC Number: 213-508-4

GRADE & PURITY ≥98%

Synonyms

A845554 | ?2,4-Dinitrodiphenylamine | InChI=1/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13 | 2,4-Dinitrodiphenylamine, 98% | D0278 | Diphenylamine, 2,4-dinitro- | D89621 | AKOS000286101 | 2,4-Dinitro-N-phenylaniline | 2,4-dinitr

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

2,4-Dinitrodiphenylamine forms an efficient anionic chromogenic chemosensor. It was anaerobically metabolized in sediment-water batch enrichments inoculated with mud from the German North Sea coast.

Specifications

Synonyms

A845554 | ?2,4-Dinitrodiphenylamine | InChI=1/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13 | 2,4-Dinitrodiphenylamine, 98% | D0278 | Diphenylamine, 2,4-dinitro- | D89621 | AKOS000286101 | 2,4-Dinitro-N-phenylaniline | 2,4-dinitr

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

Pubchem Sid

488181902

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181902

Canonical Smiles

C1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

IUPAC Name

2,4-dinitro-N-phenylaniline

InChIKey

RHTVQEPJVKUMPI-UHFFFAOYSA-N

INCHI

1S/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H

Isomeric SMILES

C1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

RTECS

JJ8825000

Molecular Weight

259.22

Beilstein

12(3)1683

Reaxy-Rn

1996954

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1996954&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 Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Amine - 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

Associated Targets(Human)

PC-3 (62116 Activities)

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HUVEC (11049 Activities)

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Hep 3B2 (2332 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 159-161°C
• Molecular Weight: 259.220 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 259.059 Da
• Monoisotopic Mass: 259.059 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 333.000
• 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 ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 961-68-2, the molecular formula is C12H9N3O4, and the molecular weight is 259.22 g/mol. InChIKey RHTVQEPJVKUMPI-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.