3-Bromodibenzothiophene - ≥98% , CAS No.97511-04-1

CAS: 97511-04-1 Cat. No.: B405266 Fórmula: C₁₂H₇BrS Peso molecular: 263.15 Número EC: 815-535-2

GRADE & PURITY ≥98%

Synonyms

MFCD11052997 | B5452 | FT-0699737 | 3-Bromodibenzo[b,d]thiophene | AS-57871 | 11-bromo-8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6,10,12-hexaene | Dibenzothiophene,3-bromo- | F18747 | FDPBPKDNWCZVQR-UHFFFAOYSA-N | SB66893 | A852716 | SCHEMBL258838 | 5-BR

Storage

Protected from light,Room temperature

Specifications

Sinónimos

MFCD11052997 | B5452 | FT-0699737 | 3-Bromodibenzo[b,d]thiophene | AS-57871 | 11-bromo-8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6,10,12-hexaene | Dibenzothiophene,3-bromo- | F18747 | FDPBPKDNWCZVQR-UHFFFAOYSA-N | SB66893 | A852716 | SCHEMBL258838 | 5-BR

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488198431

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198431

Sonrisas canónicas

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

IUPAC Name

3-bromodibenzothiophene

InChIKey

FDPBPKDNWCZVQR-UHFFFAOYSA-N

INCHI

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

Isómeros SMILES

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

Peso molecular

263.15

Reaxy-Rn

136289

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=136289&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Toluene
• Sensibilidad: Light sensitive
• Punto de fusión (°C): 100 °C
• Peso molecular: 263.150 g/mol
• XLogP3: 5.100
• 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