Benzo[b]thiophene-3-carboxylic acid - ≥96% , CAS No.5381-25-9

CAS: 5381-25-9 Cat. No.: B123049 Peso molecular: 178.22 Número EC: 676-510-8

GRADE & PURITY ≥96%

Synonyms

1-Benzothiophene-3-carboxylic acid # | Benzo[b]thiophene-3-carboxylic acid | AC-24589 | BB 0256475 | FT-0607377 | Z199507040 | STK398230 | AS-5647 | SY021563 | benzothiophene-3-carboxylic acid | SDCCGMLS-0065964.P001 | A7818 | AKOS000308267 | SCHEMBL72502

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-Benzothiophene-3-carboxylic acid # | Benzo[b]thiophene-3-carboxylic acid | AC-24589 | BB 0256475 | FT-0607377 | Z199507040 | STK398230 | AS-5647 | SY021563 | benzothiophene-3-carboxylic acid | SDCCGMLS-0065964.P001 | A7818 | AKOS000308267 | SCHEMBL72502

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 504759469
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759469
• Sonrisas canónicas: C1=CC=C2C(=C1)C(=CS2)C(=O)O
• IUPAC Name: 1-benzothiophene-3-carboxylic acid
• InChIKey: DRBLTQNCQJXSNU-UHFFFAOYSA-N
• INCHI: 1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
• Isómeros SMILES: C1=CC=C2C(=C1)C(=CS2)C(=O)O
• Peso molecular: 178.22
• Reaxy-Rn: 128528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128528&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: Thiophene carboxylic acids Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Benzenoid - Heteroaromatic compound - Thiophene - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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

• Punto de fusión (°C): 174-176°C
• Peso molecular: 178.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.009 Da
• Monoisotopic Mass: 178.009 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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