4-Bromo-2,6-difluoroaniline - ≥98% , CAS No.67567-26-4

CAS: 67567-26-4 Cat. No.: B122471 Molecular Weight: 208 Beilstein Registry Number: 12(4)1529 EC Number: 642-485-7

GRADE & PURITY ≥98%

Synonyms

SCHEMBL58096 | 2,6-Difluoro-4-bromoaniline | 4-Bromo-2,6-difluoroaniline, 98% | AS-8191 | 4-Bromo-2,6-difluorobenzenamine | AM20060330 | MFCD00013389 | Z1238548705 | AC-3648 | BENZENAMINE, 4-BROMO-2,6-DIFLUORO- | H11997 | (+/-)-1-BUTYL-2',6'-PIPECOLOXYLID

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Bromo-2,6-difluoroaniline was used in synthesis of: ammonium 5-bromo-7-fluorobenzo-2-oxa-1,3-diazole-4-sulphonate, fluorogenic derivatizating reagent for the determination of aminothiols by HPLC olefin tolanes 1-(4-amino-3,5-difluoro)-2-(4-butyloxyphenyl)ethyne 4′′-n-butyloxy-3,5-difluoroterphenyl-4-amine 4-(3-methylbut-1-yn-3-ol)-2,6-difluoroaniline

Specifications

Synonyms

SCHEMBL58096 | 2, 6-Difluoro-4-bromoaniline | 4-Bromo-2, 6-difluoroaniline, 98% | AS-8191 | 4-Bromo-2, 6-difluorobenzenamine | AM20060330 | MFCD00013389 | Z1238548705 | AC-3648 | BENZENAMINE, 4-BROMO-2, 6-DIFLUORO- | H11997 | (+/-)-1-BUTYL-2', 6'-PIPECOLOXYLID

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190713
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190713
• Canonical Smiles: C1=C(C=C(C(=C1F)N)F)Br
• IUPAC Name: 4-bromo-2,6-difluoroaniline
• InChIKey: BFQSQUAVMNHOEF-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrF2N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• Isomeric SMILES: C1=C(C=C(C(=C1F)N)F)Br
• WGK Germany: 3
• Molecular Weight: 208
• Beilstein: 12(4)1529
• Reaxy-Rn: 6858040
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6858040&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: Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Primary amines Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Amine - Organobromide - Organohalogen compound - Organofluoride - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 63-65°C
• Molecular Weight: 208.000 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 206.95 Da
• Monoisotopic Mass: 206.95 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 110.000
• 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