4-Amino-5-bromo-2-(trifluoromethyl)benzonitrile - ≥98% , CAS No.155255-45-1

CAS: 155255-45-1 Cat. No.: A1069245 Molecular Weight: 265.030 EC Number: 964-941-7

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1Br)N)C(F)(F)F)C#N
• IUPAC Name: 4-amino-5-bromo-2-(trifluoromethyl)benzonitrile
• InChIKey: VDQSOTIHVAEDDZ-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrF3N2/c9-6-1-4(3-13)5(2-7(6)14)8(10,11)12/h1-2H,14H2
• Molecular Weight: 265.030

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzonitriles 2-bromoanilines Bromobenzenes Aryl bromides Nitriles Primary amines Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzonitrile - Aniline or substituted anilines - 2-bromoaniline - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Nitrile - Carbonitrile - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Amine - Organonitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Molecular Weight: 265.030 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 263.951 Da
• Monoisotopic Mass: 263.951 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 257.000
• 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