5-Bromobenzo[d]thiazol-2(3H)-one - ≥95% , CAS No.199475-45-1

CAS: 199475-45-1 Cat. No.: B735349 Peso molecular: 230.08 Número EC: 958-254-1 PubChem CID: 2801273

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1Br)NC(=O)S2
• IUPAC Name: 5-bromo-3H-1,3-benzothiazol-2-one
• InChIKey: BNWQDLHPYANRAV-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
• Isómeros SMILES: C1=CC2=C(C=C1Br)NC(=O)S2
• PubChem CID: 2801273
• Peso molecular: 230.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Aryl bromides Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Aryl bromide - Aryl halide - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Azacycle - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 230.080 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 228.92 Da
• Monoisotopic Mass: 228.92 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 187.000
• 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