(5-Bromooxazol-2-yl)methanol - ≥95% , CAS No.1454907-14-2

CAS: 1454907-14-2 Cat. No.: B1313613 Peso molecular: 177.98 Número EC: 889-549-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C(OC(=N1)CO)Br
• IUPAC Name: (5-bromo-1,3-oxazol-2-yl)methanol
• InChIKey: NRCNATHPEVHILM-UHFFFAOYSA-N
• INCHI: 1S/C4H4BrNO2/c5-3-1-6-4(2-7)8-3/h1,7H,2H2
• Peso molecular: 177.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted oxazoles
• Alternative Parents: Aryl bromides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted 1,3-oxazole - Aryl bromide - Aryl halide - Heteroaromatic compound - Azacycle - Oxacycle - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,5-disubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
• 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

Propiedades químicas y físicas

• Peso molecular: 177.980 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.943 Da
• Monoisotopic Mass: 176.943 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 80.400
• 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