4-Bromo-N-cyclohexyl-5-methoxy-2-nitroaniline - ≥96% , CAS No.1365272-51-0

CAS: 1365272-51-0 Cat. No.: B1035215 Peso molecular: 329.190

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C(=C1)NC2CCCCC2)[N+](=O)[O-])Br
• IUPAC Name: 4-bromo-N-cyclohexyl-5-methoxy-2-nitroaniline
• InChIKey: XHOKWZYROYEDKE-UHFFFAOYSA-N
• INCHI: 1S/C13H17BrN2O3/c1-19-13-8-11(12(16(17)18)7-10(13)14)15-9-5-3-2-4-6-9/h7-9,15H,2-6H2,1H3
• Peso molecular: 329.190

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 Phenylalkylamines Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Secondary alkylarylamines Bromobenzenes Cyclohexylamines Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organobromides Hydrocarbon derivatives Organic zwitterions Organic salts Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Nitroaromatic compound - Phenol ether - Aniline or substituted anilines - Phenylalkylamine - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Cyclohexylamine - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic 1,3-dipolar compound - Ether - Organic oxoazanium - Organic zwitterion - Organohalogen compound - Organobromide - Organonitrogen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organic oxygen compound - Organic salt - Organic oxide - Hydrocarbon derivative - 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: 329.190 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 328.042 Da
• Monoisotopic Mass: 328.042 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 305.000
• 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