5,6-Bis(n-octyloxy)-2,1,3-benzothiadiazole - ≥98%(GC) , CAS No.1254353-37-1

CAS: 1254353-37-1 Cat. No.: B153196 Molecular Weight: 392.6

GRADE & PURITY ≥98%(GC)

Synonyms

5,6-Bis(n-octyloxy)-2,1,3-benzothiadiazole | B4440 | AS-65394 | 5,6-Bis(octyloxy)benzo[c][1,2,5]thiadiazole | AKOS022171700 | DTXSID30856411 | 5,6-bis-(Octyloxy)-2,1,3-benzothiadiazole | 5,6-BIS(OCTYLOXY)-2,1,3-BENZOTHIADIAZOLE | SCHEMBL15052591 | D89081

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5, 6-Bis(n-octyloxy)-2, 1, 3-benzothiadiazole | B4440 | AS-65394 | 5, 6-Bis(octyloxy)benzo[c][1, 2, 5]thiadiazole | AKOS022171700 | DTXSID30856411 | 5, 6-bis-(Octyloxy)-2, 1, 3-benzothiadiazole | 5, 6-BIS(OCTYLOXY)-2, 1, 3-BENZOTHIADIAZOLE | SCHEMBL15052591 | D89081

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCCCOC1=CC2=NSN=C2C=C1OCCCCCCCC
• IUPAC Name: 5,6-dioctoxy-2,1,3-benzothiadiazole
• InChIKey: GNYCNFWCQGDJRG-UHFFFAOYSA-N
• INCHI: 1S/C22H36N2O2S/c1-3-5-7-9-11-13-15-25-21-17-19-20(24-27-23-19)18-22(21)26-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
• Isomeric SMILES: CCCCCCCCOC1=CC2=NSN=C2C=C1OCCCCCCCC
• Molecular Weight: 392.6
• Reaxy-Rn: 21560298
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21560298&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: Phenol ethers Alkyl aryl ethers Thiadiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - Phenol ether - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Thiadiazole - Azole - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 96 °C
• Molecular Weight: 392.600 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 16
• Exact Mass: 392.25 Da
• Monoisotopic Mass: 392.25 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 327.000
• 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