4-(Bromomethyl)benzo[c][1，2，5]oxadiazole - ≥97% , CAS No.32863-30-2

CAS: 32863-30-2 Cat. No.: B701249 EC Number: 862-797-9 PubChem CID: 2795214

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=NON=C2C(=C1)CBr
• IUPAC Name: 4-(bromomethyl)-2,1,3-benzoxadiazole
• InChIKey: OFUZQEBZOGPUBJ-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrN2O/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4H2
• Isomeric SMILES: C1=CC2=NON=C2C(=C1)CBr
• Alternate CAS: 32863-30-2
• PubChem CID: 2795214

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Benzenoids Heteroaromatic compounds Furazans Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxygen compounds Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Benzenoid - Azole - Furazan - Oxadiazole - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Organic nitrogen compound - Alkyl bromide - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
• 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: 213.030 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 211.959 Da
• Monoisotopic Mass: 211.959 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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