Tris(4-nitrophenyl)amine - ≥97% , CAS No.20440-93-1

CAS: 20440-93-1 Cat. No.: T101254 Molecular Weight: 380.31 Beilstein Registry Number: 12(4)1621 EC Number: 606-557-1 PubChem CID: 88538

GRADE & PURITY ≥97%

Synonyms

Tris(4-nitrophenyl)amine | 4-CHLOROBENZYL2-HYDROXYETHYLSULFIDE | Tris(4-nitrophenyl)amine, technical grade | 1,2-bis(o-tolyl)-1,2-diphenyl-ethane-1,2-diol;Tris(4-nitrophenyl)amine | AKOS025395668 | Benzenamine, 4-nitro-N,N-bis(4-nitrophenyl)- | SCHEMBL310

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Tris(4-nitrophenyl)amine | 4-CHLOROBENZYL2-HYDROXYETHYLSULFIDE | Tris(4-nitrophenyl)amine, technical grade | 1, 2-bis(o-tolyl)-1, 2-diphenyl-ethane-1, 2-diol;Tris(4-nitrophenyl)amine | AKOS025395668 | Benzenamine, 4-nitro-N, N-bis(4-nitrophenyl)- | SCHEMBL310

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755947
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755947
• Canonical Smiles: C1=CC(=CC=C1N(C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 4-nitro-N,N-bis(4-nitrophenyl)aniline
• InChIKey: LSNJBIDKQIRWRQ-UHFFFAOYSA-N
• INCHI: 1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H
• Isomeric SMILES: C1=CC(=CC=C1N(C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• WGK Germany: 3
• PubChem CID: 88538
• Molecular Weight: 380.31
• Beilstein: 12(4)1621
• Reaxy-Rn: 2184277

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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: DMSO (Very Slightly, Heated, Sonicated, Partially Dissolved)
• Melt Point(°C): >300°C
• Molecular Weight: 380.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 380.076 Da
• Monoisotopic Mass: 380.076 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 481.000
• 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