2h，3h-Thieno[3，4-b][1，4]dioxine-5-carboxylic acid - ≥95% , CAS No.260063-21-6

CAS: 260063-21-6 Cat. No.: H709904 Peso molecular: 186.19 Número EC: 800-580-2 PubChem CID: 6483880

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1COC2=C(SC=C2O1)C(=O)O
• IUPAC Name: 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
• InChIKey: DCCRIIFBJZOPAV-UHFFFAOYSA-N
• INCHI: 1S/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9)
• Isómeros SMILES: C1COC2=C(SC=C2O1)C(=O)O
• PubChem CID: 6483880
• Peso molecular: 186.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids
• Alternative Parents: Alkyl aryl ethers Para dioxins Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiophene carboxylic acid - Alkyl aryl ether - Para-dioxin - Heteroaromatic compound - Oxacycle - Monocarboxylic acid or derivatives - Ether - 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 thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid group.
• 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: 186.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 185.999 Da
• Monoisotopic Mass: 185.999 Da
• Topological Polar Surface Area: 84.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 196.000
• 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