5-Ethoxybenzo[d]thiazole - ≥95% , CAS No.854085-40-8

CAS: 854085-40-8 Cat. No.: E736306 Fórmula: C₉H₉NOS Peso molecular: 179.24 PubChem CID: 19803846

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C,Desiccated

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Propriedades do produto

• ALogP: 2.3

Nomes e identificadores

• Sorrisos canónicos: CCOC1=CC2=C(C=C1)SC=N2
• IUPAC Name: 5-ethoxy-1,3-benzothiazole
• InChIKey: GWKNDCJHRNOQAR-UHFFFAOYSA-N
• INCHI: 1S/C9H9NOS/c1-2-11-7-3-4-9-8(5-7)10-6-12-9/h3-6H,2H2,1H3
• SMILES isoméricas: CCOC1=CC2=C(C=C1)SC=N2
• PubChem CID: 19803846
• Peso molecular: 179.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Phenol ethers Alkyl aryl ethers Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Phenol ether - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 179.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.04 Da
• Monoisotopic Mass: 179.04 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 153.000
• 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