2-Bromo-1-(difluoromethoxy)-4-nitrobenzene - ≥95% , CAS No.83189-97-3

CAS: 83189-97-3 Cat. No.: B962137 Molecular Weight: 268.01 PubChem CID: 13314704

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])Br)OC(F)F
• IUPAC Name: 2-bromo-1-(difluoromethoxy)-4-nitrobenzene
• InChIKey: PIKNQJGOLAQCBJ-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrF2NO3/c8-5-3-4(11(12)13)1-2-6(5)14-7(9)10/h1-3,7H
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Br)OC(F)F
• PubChem CID: 13314704
• Molecular Weight: 268.01

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: Phenoxy compounds Phenol ethers Nitroaromatic compounds Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Alkyl fluorides Organic salts Organobromides Organic oxides Organofluorides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Alkyl halide - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - 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: 268.010 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 266.934 Da
• Monoisotopic Mass: 266.934 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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