4-Bromo-2-methoxy-5-nitroaniline - ≥95% , CAS No.1421371-97-2

CAS: 1421371-97-2 Cat. No.: B1045004 Peso molecular: 247.05 PubChem CID: 71743100

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1N)[N+](=O)[O-])Br
• IUPAC Name: 4-bromo-2-methoxy-5-nitroaniline
• InChIKey: AASIUWXCQAIDKA-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrN2O3/c1-13-7-2-4(8)6(10(11)12)3-5(7)9/h2-3H,9H2,1H3
• Isómeros SMILES: COC1=CC(=C(C=C1N)[N+](=O)[O-])Br
• PubChem CID: 71743100
• Peso molecular: 247.05

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: Aminophenyl ethers Methoxyanilines Anisoles Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organic zwitterions Organobromides Hydrocarbon derivatives Primary amines Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Ether - Organic oxoazanium - Organic zwitterion - Organobromide - Organonitrogen compound - Organohalogen compound - Amine - Organic salt - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - 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

• Peso molecular: 247.050 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 245.964 Da
• Monoisotopic Mass: 245.964 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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