Benzo[b]thiophen-4-ol - ≥95% , CAS No.3610-02-4

CAS: 3610-02-4 Cat. No.: B693682 Molecular Weight: 150.20 EC Number: 222-776-1 PubChem CID: 19217

GRADE & PURITY ≥95%

Synonyms

4-Hydroxy-1- benzothiophene | 4-Hydroxy-1-thiaindene | 4-Hydroxybenzo[b]thiophene | 4-Hydroxybenzothiophene

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-Hydroxy-1- benzothiophene | 4-Hydroxy-1-thiaindene | 4-Hydroxybenzo[b]thiophene | 4-Hydroxybenzothiophene

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C2C=CSC2=C1)O
• IUPAC Name: 1-benzothiophen-4-ol
• InChIKey: BMRZGYNNZTVECK-UHFFFAOYSA-N
• INCHI: 1S/C8H6OS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H
• Isomeric SMILES: C1=CC(=C2C=CSC2=C1)O
• PubChem CID: 19217
• Molecular Weight: 150.20

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Thiophenes Heteroaromatic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Heteroaromatic compound - Thiophene - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 150.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 150.014 Da
• Monoisotopic Mass: 150.014 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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