2，1，3-Benzothiadiazole-4，7-dicarbonitrile - ≥98% , CAS No.20138-79-8

CAS: 20138-79-8 Cat. No.: B770617 Peso molecular: 186.19328

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C2=NSN=C2C(=C1)C#N)C#N
• InChIKey: POMSJEIURSYOHQ-UHFFFAOYSA-N
• INCHI: 1S/C8H2N4S/c9-3-5-1-2-6(4-10)8-7(5)11-13-12-8/h1-2H
• Isómeros SMILES: C1=C(C2=NSN=C2C(=C1)C#N)C#N
• Peso molecular: 186.19328

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: Benzenoids Thiadiazoles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - Benzenoid - Heteroaromatic compound - Thiadiazole - Azole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
• 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

• Punto de ebullición (°C): 403.2±30.0°C(Predicted)
• Peso molecular: 186.200 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 186 Da
• Monoisotopic Mass: 186 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 268.000
• 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

Referencias

1. Gelan Wang, Peihe Li, Chen Chen, Na Liu, Tana Tana, Jinghai Liu.  (2026)  Molecular doping of orthorhombic carbon nitride for efficient and selective photocatalytic biomass conversion.  Materials Today Sustainability,      [PMID:] [10.1016/j.mtsust.2026.101343]