6-Bromo-4-fluorobenzo[b]thiophene-2-carboxylic acid , CAS No.826995-57-7

CAS: 826995-57-7 Cat. No.: B1259886 Peso molecular: 275.1

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C2C(=C1F)C=C(S2)C(=O)O)Br
• IUPAC Name: 6-bromo-4-fluoro-1-benzothiophene-2-carboxylic acid
• InChIKey: HSXSZPFLIMMXHK-UHFFFAOYSA-N
• INCHI: 1S/C9H4BrFO2S/c10-4-1-6(11)5-3-8(9(12)13)14-7(5)2-4/h1-3H,(H,12,13)
• Peso molecular: 275.1

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: Thiophene carboxylic acids 2,3,5-trisubstituted thiophenes Benzenoids Aryl fluorides Aryl bromides Heteroaromatic compounds Carboxylic acids Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thiophene carboxylic acid - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Aryl bromide - Aryl fluoride - Aryl halide - Benzenoid - Heteroaromatic compound - Thiophene - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - 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: 275.100 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 273.91 Da
• Monoisotopic Mass: 273.91 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 251.000
• 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