4,4'-Dibromotriphenylamine - ≥98% , CAS No.81090-53-1

CAS: 81090-53-1 Cat. No.: D121330 Molecular Weight: 403.11 EC Number: 626-530-8

GRADE & PURITY ≥98%

Synonyms

AKOS015901922 | D5603 | KIGVOJUDEQXKII-UHFFFAOYSA-N | Dibromotriphenylamine | 4-bromo-N-(4-bromophenyl)-N-phenylBenzenamine | MFCD00060104 | Benzenamine, 4-bromo-N-(4-bromophenyl)-N-phenyl- | 4,4'-Dibromotriphenylamine | 4,4'-Dibromo-triphenylamine | 4,4-

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Hole transport material and building block for hole transport materials.

Specifications

Synonyms

AKOS015901922 | D5603 | KIGVOJUDEQXKII-UHFFFAOYSA-N | Dibromotriphenylamine | 4-bromo-N-(4-bromophenyl)-N-phenylBenzenamine | MFCD00060104 | Benzenamine, 4-bromo-N-(4-bromophenyl)-N-phenyl- | 4, 4'-Dibromotriphenylamine | 4, 4'-Dibromo-triphenylamine | 4, 4-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767449
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767449
• Canonical Smiles: C1=CC=C(C=C1)N(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br
• IUPAC Name: 4-bromo-N-(4-bromophenyl)-N-phenylaniline
• InChIKey: KIGVOJUDEQXKII-UHFFFAOYSA-N
• INCHI: 1S/C18H13Br2N/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H
• Isomeric SMILES: C1=CC=C(C=C1)N(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br
• WGK Germany: 3
• Molecular Weight: 403.11
• Reaxy-Rn: 7094354
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7094354&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 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 - 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

• Flash Point(°F): 230°F
• Flash Point(°C): >110℃
• Melt Point(°C): 85°C
• Molecular Weight: 403.100 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 402.939 Da
• Monoisotopic Mass: 400.941 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 278.000
• 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

References

1. Wenqiang Li, Changpeng Xu, Lin Huang, Zhiguan Huang, Bin Zhou, Yuhe Li, Jianghui Dong, Liping Wang.  (2021)  A visual fluoresce covalent organic polymer for precise analysis of Fe3+ in MC3T3-E1 cells: A method for bone disease diagnosis.  MATERIALS & DESIGN,      [PMID:] [10.1016/j.matdes.2021.110243]

2. Lihuan Xu, Qiang Fei, Lin Yao, Chang Su.  (2024)  Triphenylamine-containing dihydrophenazine copolymers with adjustable multi-electron redox characteristics and their application as cathodes in lithium-organic batteries.  Journal of Materials Chemistry A,  12  (22): (13320-13327).  [PMID:] [10.1039/D4TA00778F]

3. Lihuan Xu, Shutong Liu, Huisheng Liu, Chang Su.  (2025)  Preparation of polytriphenylamine derivative containing imine electroactive structure and its electrochemical performance as the organic cathode of lithium ion batteries.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2025.146481]