N,N-Bis(4-bromophenyl)-4-fluoroaniline - ≥98% , CAS No.1429194-04-6

CAS: 1429194-04-6 Cat. No.: N405312 Molecular Weight: 421.11 EC Number: 833-583-2

GRADE & PURITY ≥98%

Synonyms

MFCD31618116 | 4,4'-Dibromo-4''-fluorotriphenylamine | SY234415 | N,N-Bis(4-bromophenyl)-4-fluorobenzenamine | N,N-Bis(4-bromophenyl)-4-fluoroaniline | 1429194-04-6 | SCHEMBL18381153 | T70278 | B5637 | BS-44636 | C18H12Br2FN

Storage

Room temperature

Specifications

Synonyms

MFCD31618116 | 4, 4'-Dibromo-4''-fluorotriphenylamine | SY234415 | N, N-Bis(4-bromophenyl)-4-fluorobenzenamine | N, N-Bis(4-bromophenyl)-4-fluoroaniline | 1429194-04-6 | SCHEMBL18381153 | T70278 | B5637 | BS-44636 | C18H12Br2FN

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202704
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202704
• Canonical Smiles: C1=CC(=CC=C1N(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br)F
• IUPAC Name: N,N-bis(4-bromophenyl)-4-fluoroaniline
• InChIKey: LQSPHAXAQUUQDE-UHFFFAOYSA-N
• INCHI: 1S/C18H12Br2FN/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H
• Isomeric SMILES: C1=CC(=CC=C1N(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br)F
• Molecular Weight: 421.11
• Reaxy-Rn: 10266712
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10266712&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 Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Aniline or substituted anilines - Halobenzene - Fluorobenzene - Bromobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl bromide - Organopnictogen compound - Hydrocarbon derivative - Organofluoride - 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

• Melt Point(°C): 105 °C
• Molecular Weight: 421.100 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 420.93 Da
• Monoisotopic Mass: 418.932 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 308.000
• 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