7-Hydroxy-1-benzothiophene-5-carboxylic acid - ≥95% , CAS No.1221448-81-2

CAS: 1221448-81-2 Cat. No.: H1300202 Molecular Weight: 194.2 EC Number: 899-051-7 PubChem CID: 67236908

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CSC2=C(C=C(C=C21)C(=O)O)O
• IUPAC Name: 7-hydroxy-1-benzothiophene-5-carboxylic acid
• InChIKey: NEGUYZPTEJBCNN-UHFFFAOYSA-N
• INCHI: 1S/C9H6O3S/c10-7-4-6(9(11)12)3-5-1-2-13-8(5)7/h1-4,10H,(H,11,12)
• Isomeric SMILES: C1=CSC2=C(C=C(C=C21)C(=O)O)O
• PubChem CID: 67236908
• Molecular Weight: 194.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: 1-benzothiophenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Thiophenes Heteroaromatic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxybenzoic acid - Benzothiophene - 1-benzothiophene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Heteroaromatic compound - Thiophene - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 194.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 194.004 Da
• Monoisotopic Mass: 194.004 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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