Benzo[b]thiophen-7-ylboronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.628692-17-1

CAS: 628692-17-1 Cat. No.: B728787 Molecular Weight: 178.02 EC Number: 802-000-3 PubChem CID: 16640528

GRADE & PURITY ≥97%

Synonyms

1-Benzothien-7-ylboronic acid

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-Benzothien-7-ylboronic acid

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=C2C(=CC=C1)C=CS2)(O)O
• IUPAC Name: 1-benzothiophen-7-ylboronic acid
• InChIKey: RVFILKCRCVFHPV-UHFFFAOYSA-N
• INCHI: 1S/C8H7BO2S/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5,10-11H
• Isomeric SMILES: B(C1=C2C(=CC=C1)C=CS2)(O)O
• PubChem CID: 16640528
• Molecular Weight: 178.02

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: Benzenoids Thiophenes Heteroaromatic compounds Boronic acids Organic metalloid salts Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Benzenoid - Heteroaromatic compound - Thiophene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organoboron 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

• Sensitivity: light & Moisture sensitive
• Molecular Weight: 178.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.026 Da
• Monoisotopic Mass: 178.026 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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

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