6-Nitrobenzo[b]thiophene-2-carboxylic acid - ≥96% , CAS No.19983-42-7

CAS: 19983-42-7 Cat. No.: N1359426 Peso molecular: 223.2 PubChem CID: 15557580

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1[N+](=O)[O-])SC(=C2)C(=O)O
• IUPAC Name: 6-nitro-1-benzothiophene-2-carboxylic acid
• InChIKey: OQHZMCSQBFHZNU-UHFFFAOYSA-N
• INCHI: 1S/C9H5NO4S/c11-9(12)8-3-5-1-2-6(10(13)14)4-7(5)15-8/h1-4H,(H,11,12)
• Isómeros SMILES: C1=CC2=C(C=C1[N+](=O)[O-])SC(=C2)C(=O)O
• PubChem CID: 15557580
• Peso molecular: 223.2

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 Nitroaromatic compounds 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thiophene carboxylic acid - Nitroaromatic compound - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Benzenoid - Thiophene - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid - Organic oxoazanium - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic cation - 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: 223.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 222.994 Da
• Monoisotopic Mass: 222.994 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 290.000
• 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