4-Bromo-5-isopropoxy-2-nitroaniline - ≥95% , CAS No.1255574-54-9

CAS: 1255574-54-9 Cat. No.: B1045351 Molecular Weight: 275.1 PubChem CID: 53216235

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)OC1=C(C=C(C(=C1)N)[N+](=O)[O-])Br
• IUPAC Name: 4-bromo-2-nitro-5-propan-2-yloxyaniline
• InChIKey: OJJABBOIPJKWDT-UHFFFAOYSA-N
• INCHI: 1S/C9H11BrN2O3/c1-5(2)15-9-4-7(11)8(12(13)14)3-6(9)10/h3-5H,11H2,1-2H3
• Isomeric SMILES: CC(C)OC1=C(C=C(C(=C1)N)[N+](=O)[O-])Br
• PubChem CID: 53216235
• Molecular Weight: 275.1

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 Phenoxy compounds Aniline and substituted anilines Nitroaromatic compounds Alkyl aryl ethers Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Organic zwitterions Organobromides Organopnictogen compounds Organic oxides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Aminophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Aniline or substituted anilines - 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 - Organic oxoazanium - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Primary amine - Organohalogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - 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: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 273.995 Da
• Monoisotopic Mass: 273.995 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• 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