4-Bromothiazol-2-ol - ≥97% , CAS No.1086381-71-6

CAS: 1086381-71-6 Cat. No.: B732572 Formule: C₃H₂BrNOS Poids moléculaire: 180.03 PubChem CID: 45788000

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: C1=C(NC(=O)S1)Br
• IUPAC Name: 4-bromo-3H-1,3-thiazol-2-one
• InChIKey: ARYKMMSOJGVGNL-UHFFFAOYSA-N
• INCHI: 1S/C3H2BrNOS/c4-2-1-7-3(6)5-2/h1H,(H,5,6)
• Isomères SMILES: C1=C(NC(=O)S1)Br
• PubChem CID: 45788000
• Poids moléculaire: 180.03

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Classe: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: Thiazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - 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

Propriétés chimiques et physiques

• Poids moléculaire: 180.030 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 178.904 Da
• Monoisotopic Mass: 178.904 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 133.000
• 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