benzofuran-3-ylboronic acid (contains varying amounts of Anhydride) - ≥99% , CAS No.317830-83-4

CAS: 317830-83-4 Cat. No.: B290886 Molecular Weight: 161.95 EC Number: 807-947-6

GRADE & PURITY ≥99%

Synonyms

AKOS004119303 | AC-7161 | AS-18702 | Benzofuran-3-boronic Acid (contains varying amounts of Anhydride) | A847096 | (1-BENZOFURAN-3-YL)BORONIC ACID | AM81173 | 1-BENZOFURAN-3-YLBORONIC ACID | MFCD06801687 | 3-benzofuranyl boronic acid | DTXSID30634155 | AB

Storage

Room temperature

Specifications

Synonyms

AKOS004119303 | AC-7161 | AS-18702 | Benzofuran-3-boronic Acid (contains varying amounts of Anhydride) | A847096 | (1-BENZOFURAN-3-YL)BORONIC ACID | AM81173 | 1-BENZOFURAN-3-YLBORONIC ACID | MFCD06801687 | 3-benzofuranyl boronic acid | DTXSID30634155 | AB

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488200335
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200335
• Canonical Smiles: B(C1=COC2=CC=CC=C12)(O)O
• IUPAC Name: 1-benzofuran-3-ylboronic acid
• InChIKey: DFUGYZQSDFQVPU-UHFFFAOYSA-N
• INCHI: 1S/C8H7BO3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
• Isomeric SMILES: B(C1=COC2=CC=CC=C12)(O)O
• Molecular Weight: 161.95
• Reaxy-Rn: 9479377
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9479377&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Benzenoids Heteroaromatic compounds Furans Boronic acids Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Benzenoid - Heteroaromatic compound - Furan - Boronic acid - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

• Solubility: Very slightly soluble in methanol
• Molecular Weight: 161.950 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 162.049 Da
• Monoisotopic Mass: 162.049 Da
• Topological Polar Surface Area: 53.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 162.000
• 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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