thieno[3,2-b][1]benzothiophene-2-carboxylic acid - ≥95% , CAS No.30126-05-7

CAS: 30126-05-7 Cat. No.: T330836 Peso molecular: 234.29 Número EC: 857-694-0 PubChem CID: 901504

GRADE & PURITY ≥95%

Synonyms

2-carboxy-thieno[3,2-b]-benzothiophen | DTXSID20952719 | AI-942/13331411 | 3,7-dithiatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylic acid | AKOS001281792 | 3,7-dithiatricyclo[6.4.0.02,6dodeca-1(12),2(6),4,8,10-pentaene-4-carbox ylic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-carboxy-thieno[3, 2-b]-benzothiophen | DTXSID20952719 | AI-942/13331411 | 3, 7-dithiatricyclo[6.4.0.0, 2, 6]dodeca-1(12), 2(6), 4, 8, 10-pentaene-4-carboxylic acid | AKOS001281792 | 3, 7-dithiatricyclo[6.4.0.02, 6dodeca-1(12), 2(6), 4, 8, 10-pentaene-4-carbox ylic ac

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488191666
• Sonrisas canónicas: C1=CC=C2C(=C1)C3=C(S2)C=C(S3)C(=O)O
• IUPAC Name: thieno[3,2-b][1]benzothiole-2-carboxylic acid
• InChIKey: HJMXTNQVXZTBHZ-UHFFFAOYSA-N
• INCHI: 1S/C11H6O2S2/c12-11(13)9-5-8-10(15-9)6-3-1-2-4-7(6)14-8/h1-5H,(H,12,13)
• Isómeros SMILES: C1=CC=C2C(=C1)C3=C(S2)C=C(S3)C(=O)O
• PubChem CID: 901504
• Peso molecular: 234.29

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 Thienothiophenes 2,3,5-trisubstituted thiophenes 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 - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Thienothiophene - Benzenoid - Heteroaromatic compound - Thiophene - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - 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

• Índice de refracción: n20D1.83 (Predicted)
• Punto de ebullición (°C): 477.52° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 169.66° C (Predicted)
• Peso molecular: 234.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 233.981 Da
• Monoisotopic Mass: 233.981 Da
• Topological Polar Surface Area: 93.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 282.000
• 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