2-Bromobenzo[b]thiophene-3-carbaldehyde - ≥95% , CAS No.39856-98-9

CAS: 39856-98-9 Cat. No.: B193206 Peso molecular: 241.1 Número EC: 989-786-2

GRADE & PURITY ≥95%

Synonyms

2-Bromobenzo[b]thiophene-3-carbaldehyde|39856-98-9|2-BROMO-1-BENZOTHIOPHENE-3-CARBALDEHYDE|Benzo[b]thiophene-3-carboxaldehyde, 2-bromo-|SCHEMBL686831|2-Bromo-3-formylbenzothiophene|DTXSID40487831|VGDOLCVWJLNMHX-UHFFFAOYSA-N|2-bromo-3-formylbenzo[b]thiophe

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Bromobenzo[b]thiophene-3-carbaldehyde | 39856-98-9 | 2-BROMO-1-BENZOTHIOPHENE-3-CARBALDEHYDE | Benzo[b]thiophene-3-carboxaldehyde, 2-bromo- | SCHEMBL686831 | 2-Bromo-3-formylbenzothiophene | DTXSID40487831 | VGDOLCVWJLNMHX-UHFFFAOYSA-N | 2-bromo-3-formylbenzo[b]thiophe

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=C(S2)Br)C=O
• IUPAC Name: 2-bromo-1-benzothiophene-3-carbaldehyde
• InChIKey: VGDOLCVWJLNMHX-UHFFFAOYSA-N
• INCHI: 1S/C9H5BrOS/c10-9-7(5-11)6-3-1-2-4-8(6)12-9/h1-5H
• Isómeros SMILES: C1=CC=C2C(=C1)C(=C(S2)Br)C=O
• Peso molecular: 241.1
• Reaxy-Rn: 388371
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=388371&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Aryl-aldehydes Benzenoids Aryl bromides Vinylogous halides Thiophenes Heteroaromatic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Aryl-aldehyde - Aryl bromide - Aryl halide - Benzenoid - Thiophene - Heteroaromatic compound - Vinylogous halide - Aldehyde - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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: 241.110 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 239.924 Da
• Monoisotopic Mass: 239.924 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• 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