1-Bromodibenzothiophene - ≥98% , CAS No.65642-94-6

CAS: 65642-94-6 Cat. No.: B405368 Summenformel: C₁₂H₇BrS Molekulargewicht: 263.15

GRADE & PURITY ≥98%

Synonyms

T71185 | SCHEMBL7912643 | AS-58833 | 3-BROMO-8-THIATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAENE | MFCD18451629 | B5861 | 1-bromodibenzothiophene | 1-Bromo-dibenzothiophene | 3-bromo-8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen

Storage

Room temperature

Specifications

Synonyme

T71185 | SCHEMBL7912643 | AS-58833 | 3-BROMO-8-THIATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAENE | MFCD18451629 | B5861 | 1-bromodibenzothiophene | 1-Bromo-dibenzothiophene | 3-bromo-8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488197669

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488197669

Kanonisches Lächeln

C1=CC=C2C(=C1)C3=C(S2)C=CC=C3Br

IUPAC Name

1-bromodibenzothiophene

InChIKey

JESBGFNZNSEZMR-UHFFFAOYSA-N

INCHI

1S/C12H7BrS/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7H

Isomere SMILES

C1=CC=C2C(=C1)C3=C(S2)C=CC=C3Br

Molekulargewicht

263.15

Reaxy-Rn

143018

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=143018&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiophenes
      • Subclass Dibenzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiophenes
• Subclass: Dibenzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiophenes
• Alternative Parents: 1-benzothiophenes Benzenoids Aryl bromides Thiophenes Heteroaromatic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiophene - 1-benzothiophene - Benzenoid - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dibenzothiophenes. These are organic heterocyclic compounds with a structure containing a dibenzothiophene moiety, made up of two benzene rings fused to a central thiophene ring.
• 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 84 °C
• Molekulargewicht: 263.150 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 261.945 Da
• Monoisotopic Mass: 261.945 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 218.000
• 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