4-Bromo-2-nitro-6-(trifluoromethoxy)aniline - ≥97% , CAS No.1257535-31-1

CAS: 1257535-31-1 Cat. No.: B1057693 Peso molecular: 301.02 PubChem CID: 51342058

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1[N+](=O)[O-])N)OC(F)(F)F)Br
• IUPAC Name: 4-bromo-2-nitro-6-(trifluoromethoxy)aniline
• InChIKey: DKXIIWNBIVXFTO-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrF3N2O3/c8-3-1-4(13(14)15)6(12)5(2-3)16-7(9,10)11/h1-2H,12H2
• Isómeros SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])N)OC(F)(F)F)Br
• PubChem CID: 51342058
• Peso molecular: 301.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Aniline and substituted anilines Phenoxy compounds Phenol ethers Nitroaromatic compounds Bromobenzenes Aryl bromides Trihalomethanes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organic zwitterions Organic oxides Organobromides Hydrocarbon derivatives Organofluorides Organooxygen compounds Primary amines Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Aniline or substituted anilines - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Trihalomethane - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Alkyl fluoride - Primary amine - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organic salt - Organohalogen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 125-130
• Peso molecular: 301.020 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 299.936 Da
• Monoisotopic Mass: 299.936 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 271.000
• 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