(7-Cyanobenzo[b]thiophen-2-yl)boronic acid - ≥95% , CAS No.1119899-37-4

CAS: 1119899-37-4 Cat. No.: C1359571 PubChem CID: 53486824

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=C(S1)C(=CC=C2)C#N)(O)O
• IUPAC Name: (7-cyano-1-benzothiophen-2-yl)boronic acid
• InChIKey: AKOHCYHBCAFLGM-UHFFFAOYSA-N
• INCHI: 1S/C9H6BNO2S/c11-5-7-3-1-2-6-4-8(10(12)13)14-9(6)7/h1-4,12-13H
• Isomeric SMILES: B(C1=CC2=C(S1)C(=CC=C2)C#N)(O)O
• PubChem CID: 53486824

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: 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Boronic acids Organic metalloid salts Nitriles Organopnictogen compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Benzenoid - Heteroaromatic compound - Thiophene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Nitrile - Carbonitrile - Cyanide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organic metalloid moeity - Organopnictogen 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: 203.030 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 203.021 Da
• Monoisotopic Mass: 203.021 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 265.000
• 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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