2-(2H-Benzothiazol-2-yl)-6-(dodecyl)-4-methylphenol - ≥95% , CAS No.22715278

CAS: 22715278 Cat. No.: H998435 Peso molecular: 411.600

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: CCCCCCCCCCCCC1=C(C(=CC(=C1)C)C2NC3=CC=CC=C3S2)O
• IUPAC Name: 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol
• InChIKey: PACBIGNRUWABMA-UHFFFAOYSA-N
• INCHI: 1S/C26H37NOS/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-22(25(21)28)26-27-23-16-13-14-17-24(23)29-26/h13-14,16-19,26-28H,3-12,15H2,1-2H3
• Peso molecular: 411.600

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: Para cresols Toluenes Alkylarylthioethers Thiazoles Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-thiazole - 1,2-benzothiazole - 1,3-benzothiazole - Aryl thioether - P-cresol - Alkylarylthioether - Toluene - Phenol - Monocyclic benzene moiety - Benzenoid - Thiazole - Thioether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - 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: 411.600 g/mol
• XLogP3: 10.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 411.26 Da
• Monoisotopic Mass: 411.26 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 444.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1