(5-(4-Bromophenyl)-3-isoxazolyl)methanol - ≥95% , CAS No.640291-96-9

CAS: 640291-96-9 Cat. No.: B1320111 Peso molecular: 254.08 Número EC: 621-843-6

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=CC(=CC=C1C2=CC(=NO2)CO)Br
• IUPAC Name: [5-(4-bromophenyl)-1,2-oxazol-3-yl]methanol
• InChIKey: RLIPRZYWGPFTQY-UHFFFAOYSA-N
• INCHI: 1S/C10H8BrNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)12-14-10/h1-5,13H,6H2
• Peso molecular: 254.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Oxacycle - Organoheterocyclic compound - Azacycle - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic alcohol - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a 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

Propiedades químicas y físicas

• Peso molecular: 254.080 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 252.974 Da
• Monoisotopic Mass: 252.974 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 14
• 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