1-(2-Bromophenoxy)-2-methyl-4-nitrobenzene - ≥98% , CAS No.1152822-02-0

CAS: 1152822-02-0 Cat. No.: B1258936 Molecular Weight: 308.127 PubChem CID: 43165412

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)[N+](=O)[O-])OC2=CC=CC=C2Br
• IUPAC Name: 1-(2-bromophenoxy)-2-methyl-4-nitrobenzene
• InChIKey: TUJRHXGHWFGQEE-UHFFFAOYSA-N
• INCHI: 1S/C13H10BrNO3/c1-9-8-10(15(16)17)6-7-12(9)18-13-5-3-2-4-11(13)14/h2-8H,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])OC2=CC=CC=C2Br
• PubChem CID: 43165412
• Molecular Weight: 308.127

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Diarylethers Nitrobenzenes Nitrotoluenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic salts Organobromides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Nitrobenzene - Nitrotoluene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organohalogen compound - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
• 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: 308.130 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 306.984 Da
• Monoisotopic Mass: 306.984 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 294.000
• 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