4-Bromo-5-ethoxy-N-methyl-2-nitroaniline - ≥98% , CAS No.1355247-76-5

CAS: 1355247-76-5 Cat. No.: B995123 Molecular Weight: 275.09 PubChem CID: 70699668

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C(C(=C1)NC)[N+](=O)[O-])Br
• IUPAC Name: 4-bromo-5-ethoxy-N-methyl-2-nitroaniline
• InChIKey: IYHRUJIIFUWIHL-UHFFFAOYSA-N
• INCHI: 1S/C9H11BrN2O3/c1-3-15-9-5-7(11-2)8(12(13)14)4-6(9)10/h4-5,11H,3H2,1-2H3
• Isomeric SMILES: CCOC1=C(C=C(C(=C1)NC)[N+](=O)[O-])Br
• PubChem CID: 70699668
• Molecular Weight: 275.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Aminophenyl ethers Aniline and substituted anilines Phenylalkylamines Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers Secondary alkylarylamines Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organobromides Hydrocarbon derivatives Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Aminophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic zwitterion - Organobromide - Organonitrogen compound - Organohalogen compound - Amine - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 275.100 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 273.995 Da
• Monoisotopic Mass: 273.995 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 222.000
• 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