5-Bromo-7-chloro-1,3-benzoxazol-2-amine - ≥98% , CAS No.1248045-93-3

CAS: 1248045-93-3 Cat. No.: B1259668 Molecular Weight: 247.47

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C2=C1N=C(O2)N)Cl)Br
• IUPAC Name: 5-bromo-7-chloro-1,3-benzoxazol-2-amine
• InChIKey: WKSJMJXQUPOKLW-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrClN2O/c8-3-1-4(9)6-5(2-3)11-7(10)12-6/h1-2H,(H2,10,11)
• Molecular Weight: 247.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Aryl chlorides Aryl bromides Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary amines Organooxygen compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Aryl bromide - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Azole - Oxazole - Oxacycle - Azacycle - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 247.470 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 245.92 Da
• Monoisotopic Mass: 245.92 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 183.000
• 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