(3-(Methoxycarbonyl)furan-2-yl)boronic acid - ≥95% , CAS No.868286-61-7

CAS: 868286-61-7 Cat. No.: M1360293 Molecular Weight: 169.93 PubChem CID: 46739508

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CO1)C(=O)OC)(O)O
• IUPAC Name: (3-methoxycarbonylfuran-2-yl)boronic acid
• InChIKey: HJVVEQXVFDXEDT-UHFFFAOYSA-N
• INCHI: 1S/C6H7BO5/c1-11-6(8)4-2-3-12-5(4)7(9)10/h2-3,9-10H,1H3
• Isomeric SMILES: B(C1=C(C=CO1)C(=O)OC)(O)O
• PubChem CID: 46739508
• Molecular Weight: 169.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acid esters
• Alternative Parents: Furan-3-carboxylic acid esters Methyl esters Heteroaromatic compounds Boronic acids Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid ester - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Heteroaromatic compound - Methyl ester - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Organic metalloid moeity - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
• 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: 169.930 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 170.039 Da
• Monoisotopic Mass: 170.039 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 171.000
• 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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