4-Bromotriphenylamine - ≥97% , CAS No.36809-26-4

CAS: 36809-26-4 Cat. No.: B102494 Formula: C₁₈H₁₄BrN Molecular Weight: 324.21 Beilstein Registry Number: 12(4)1501 EC Number: 628-532-4

GRADE & PURITY ≥97%

Synonyms

AKOS015835633 | (4-Bromophenyl)diphenylamine;4-bromotriphenylamine 4-bromo-N,N-diphenylaniline | (4-Bromophenyl)diphenylamine | (4-Bromo-phenyl)-diphenyl-amine | FT-0630018 | (p-bromophenyl)diphenylamine | 4-bromo triphenylamine | InChI=1/C18H14BrN/c19-15

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015835633 | (4-Bromophenyl)diphenylamine;4-bromotriphenylamine 4-bromo-N,N-diphenylaniline | (4-Bromophenyl)diphenylamine | (4-Bromo-phenyl)-diphenyl-amine | FT-0630018 | (p-bromophenyl)diphenylamine | 4-bromo triphenylamine | InChI=1/C18H14BrN/c19-15

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488190946

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190946

Canonical Smiles

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)Br

IUPAC Name

4-bromo-N,N-diphenylaniline

InChIKey

SQTLUXJWUCHKMT-UHFFFAOYSA-N

INCHI

1S/C18H14BrN/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H

Isomeric SMILES

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)Br

WGK Germany

3

Molecular Weight

324.21

Beilstein

12(4)1501

Reaxy-Rn

2730199

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2730199&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: Aniline and substituted anilines Bromobenzenes Aryl bromides Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Aniline or substituted anilines - Halobenzene - Bromobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Organopnictogen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - 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: Soluble in Toluene
• x_boil_point_char: 185 °C/2.5 mmHg
• x_melt_point_char: 108-112°C
• Molecular Weight: 324.200 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 323.031 Da
• Monoisotopic Mass: 323.031 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 255.000
• 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