2-(Ethoxycarbonyl)furan-3-boronic acid (contains varying amounts of Anhydride) - Moligand™, ≥97% , CAS No.1150114-62-7

CAS: 1150114-62-7 Cat. No.: F678200 Molecular Weight: 183.96 PubChem CID: 46739469

GRADE & PURITY Moligand™, ≥97%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥97%

Storage

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.

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=C(OC=C1)C(=O)OCC)(O)O
• IUPAC Name: (2-ethoxycarbonylfuran-3-yl)boronic acid
• InChIKey: HKNNWKBXXSBMED-UHFFFAOYSA-N
• INCHI: 1S/C7H9BO5/c1-2-12-7(9)6-5(8(10)11)3-4-13-6/h3-4,10-11H,2H2,1H3
• Isomeric SMILES: B(C1=C(OC=C1)C(=O)OCC)(O)O
• PubChem CID: 46739469
• Molecular Weight: 183.96

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: Heteroaromatic compounds Carboxylic acid esters Boronic acids Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid ester - Heteroaromatic compound - Carboxylic acid ester - Boronic acid - Boronic acid derivative - Oxacycle - Organic metalloid salt - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - 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: 183.960 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 184.054 Da
• Monoisotopic Mass: 184.054 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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

XLogP3