6-Ethoxy-1-benzothiophene-3-ol - ≥95% , CAS No.22546-96-9

CAS: 22546-96-9 Cat. No.: E973366 Formula: C₁₀H₁₀O₂S Peso molecolare: 194.250 Numero EC: 118-489-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCOC1=CC2=C(C=C1)C(=CS2)O

IUPAC Name

6-ethoxy-1-benzothiophen-3-ol

InChIKey

IKSIVAMIINQNBN-UHFFFAOYSA-N

INCHI

1S/C10H10O2S/c1-2-12-7-3-4-8-9(11)6-13-10(8)5-7/h3-6,11H,2H2,1H3

Peso molecolare

194.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Alkyl aryl ethers Benzenoids Thiophenes Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Thiophene - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 194.250 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 194.04 Da
• Monoisotopic Mass: 194.04 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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