4,4',4''-Nitrilotribenzonitrile - ≥97% , CAS No.51545-36-9

CAS: 51545-36-9 Cat. No.: N589327 Molecular Weight: 320.3

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771863
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771863
• Canonical Smiles: C1=CC(=CC=C1C#N)N(C2=CC=C(C=C2)C#N)C3=CC=C(C=C3)C#N
• IUPAC Name: 4-(4-cyano-N-(4-cyanophenyl)anilino)benzonitrile
• InChIKey: UIPCEBQPPGLTFZ-UHFFFAOYSA-N
• INCHI: 1S/C21H12N4/c22-13-16-1-7-19(8-2-16)25(20-9-3-17(14-23)4-10-20)21-11-5-18(15-24)6-12-21/h1-12H
• Isomeric SMILES: C1=CC(=CC=C1C#N)N(C2=CC=C(C=C2)C#N)C3=CC=C(C=C3)C#N
• Molecular Weight: 320.3
• Reaxy-Rn: 2755374
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2755374&ln=

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: Benzonitriles Aniline and substituted anilines Nitriles Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Aniline or substituted anilines - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Cyanide - Hydrocarbon derivative - 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

• Molecular Weight: 320.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 320.106 Da
• Monoisotopic Mass: 320.106 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 490.000
• 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