3-(4-Bromo-2-nitrophenoxy)azetidine , CAS No.1220027-84-8

CAS: 1220027-84-8 Cat. No.: B958021 Molecular Weight: 273.080

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(CN1)OC2=C(C=C(C=C2)Br)[N+](=O)[O-]
• IUPAC Name: 3-(4-bromo-2-nitrophenoxy)azetidine
• InChIKey: JBIQIBUVKUNXDH-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrN2O3/c10-6-1-2-9(8(3-6)12(13)14)15-7-4-11-5-7/h1-3,7,11H,4-5H2
• Molecular Weight: 273.080

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 Alkyl aryl ethers Bromobenzenes Aryl bromides Azetidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Dialkylamines Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Azetidine - Organic nitro compound - C-nitro compound - Secondary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic cation - Aromatic heteromonocyclic 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: 273.080 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 271.98 Da
• Monoisotopic Mass: 271.98 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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