3-Bromo-isoxazole - ≥97% , CAS No.111454-71-8

CAS: 111454-71-8 Cat. No.: B481858 Molecular Weight: 147.96 EC Number: 808-475-3

GRADE & PURITY ≥97%

Synonyms

3-Bromo-isoxazole, AldrichCPR | AM802930 | BCP21100 | MFCD07778379 | 3-bromanyl-1,2-oxazole | Isoxazole, 3-bromo- | bromoisoxazole | bromo-isoxazole | SY009266 | 3-BROMOISOXAZOLE | 3-Bromo-isoxazole | SB30685 | DTXSID00552852 | J-002579 | 3-Bromo-1,2-oxaz

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-Bromo-isoxazole, AldrichCPR | AM802930 | BCP21100 | MFCD07778379 | 3-bromanyl-1, 2-oxazole | Isoxazole, 3-bromo- | bromoisoxazole | bromo-isoxazole | SY009266 | 3-BROMOISOXAZOLE | 3-Bromo-isoxazole | SB30685 | DTXSID00552852 | J-002579 | 3-Bromo-1, 2-oxaz

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198555
• Canonical Smiles: C1=CON=C1Br
• IUPAC Name: 3-bromo-1,2-oxazole
• InChIKey: GQMPHUXGZCDVGQ-UHFFFAOYSA-N
• INCHI: 1S/C3H2BrNO/c4-3-1-2-6-5-3/h1-2H
• Isomeric SMILES: C1=CON=C1Br
• Alternate CAS: 111454-71-8
• Molecular Weight: 147.96
• Reaxy-Rn: 21285168
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21285168&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Heteroaromatic compound - Isoxazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional 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: 147.960 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 146.932 Da
• Monoisotopic Mass: 146.932 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 50.100
• 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