3,5-dinitroaniline - ≥98%(GC) , CAS No.618-87-1

CAS: 618-87-1 Cat. No.: D136433 Summenformel: C₆H₅N₃O₄ Molekulargewicht: 183.12 Beilstein Registry Number: 12(4)1729 EG-Nummer: 210-567-8

GRADE & PURITY ≥98%(GC)

Synonyms

BRN 0648811 | EINECS 210-567-8 | F15469 | Benzenamine, 3,5-dinitro- | MFCD00007263 | AKOS001116893 | J-200051 | A833468 | AO-800/41069722 | DTXSID0044151 | 3,5-Dinitroanilin | Aniline, 3,5-dinitro- | 0AHR6K1N73 | 1-amino-3,5-dinitrobenzene | D2458 | 3,5-D

Storage

Room temperature

Shipped In

FedEx DG Service

Übersicht

A nitrated aniline compound.

Specifications

Synonyme

BRN 0648811 | EINECS 210-567-8 | F15469 | Benzenamine, 3,5-dinitro- | MFCD00007263 | AKOS001116893 | J-200051 | A833468 | AO-800/41069722 | DTXSID0044151 | 3,5-Dinitroanilin | Aniline, 3,5-dinitro- | 0AHR6K1N73 | 1-amino-3,5-dinitrobenzene | D2458 | 3,5-D

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 488181528
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181528
• Kanonisches Lächeln: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N
• IUPAC Name: 3,5-dinitroaniline
• InChIKey: MPBZUKLDHPOCLS-UHFFFAOYSA-N
• INCHI: 1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
• Isomere SMILES: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N
• RTECS: BX9200100
• UN-Nummer: 1596
• Verpackungsgruppe: II
• Molekulargewicht: 183.12
• Beilstein: 12(4)1729
• Reaxy-Rn: 648811
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=648811&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 zwitterions 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 - Organic zwitterion - Primary amine - Organonitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility in water: insoluble Solubility in other solvents: soluble in organic solvents soluble in ethanol and diethylether
• Empfindlichkeit: Light Sensitive
• Schmelzpunkt (°C): 160-162°C
• Molekulargewicht: 183.120 g/mol
• XLogP3: 1.900
• 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

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 618-87-1, the molecular formula is C6H5N3O4, and the molecular weight is 183.12 g/mol. InChIKey MPBZUKLDHPOCLS-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.