4-Bromodiphenylamine - ≥97% , CAS No.54446-36-5

CAS: 54446-36-5 Cat. No.: B102492 Formula: C₁₂H₁₀BrN Molecular Weight: 248.12 EC Number: 626-191-6

GRADE & PURITY ≥97%

Synonyms

SCHEMBL490926 | DTXSID10423761 | FT-0640252 | (4-bromophenyl)phenylamine | (4-BROMO-PHENYL)-PHENYL-AMINE | MFCD07779504 | AKOS015915400 | DS-0944 | 4-Bromodiphenylamine, 97% | 4-bromo-N-phenylaniline | AB42496 | Z1269229478 | EN300-7358812 | O11193 | 4-Br

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

SCHEMBL490926 | DTXSID10423761 | FT-0640252 | (4-bromophenyl)phenylamine | (4-BROMO-PHENYL)-PHENYL-AMINE | MFCD07779504 | AKOS015915400 | DS-0944 | 4-Bromodiphenylamine, 97% | 4-bromo-N-phenylaniline | AB42496 | Z1269229478 | EN300-7358812 | O11193 | 4-Br

Specifications & Purity

≥97%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488195759

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195759

Canonical Smiles

C1=CC=C(C=C1)NC2=CC=C(C=C2)Br

IUPAC Name

4-bromo-N-phenylaniline

InChIKey

CCIVUDMVXNBUCY-UHFFFAOYSA-N

INCHI

1S/C12H10BrN/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H

Isomeric SMILES

C1=CC=C(C=C1)NC2=CC=C(C=C2)Br

WGK Germany

2

UN Number

3077

Molecular Weight

248.12

Reaxy-Rn

2092704

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2092704&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Bromobenzenes Primary aromatic amines Aryl bromides Secondary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Halobenzene - Bromobenzene - Primary aromatic amine - Aryl halide - Aryl bromide - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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
• Sensitivity: light , air sensitive
• Boil Point(°C): 318 °C
• Melt Point(°C): 85-89°C
• Molecular Weight: 248.120 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 247 Da
• Monoisotopic Mass: 247 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 158.000
• 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