5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid - ≥97% , CAS No.1073354-94-5

CAS: 1073354-94-5 Cat. No.: T290834 Molecular Weight: 238.05

GRADE & PURITY ≥97%

Synonyms

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylicacid | MFCD09260445 | AT16157 | 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid | DTXSID10674670 | FT-0723215 | AB49979 | BS-23295 | 1073354-94-5 | 4-CARBOXYFURAN-2-BO

Storage

Room temperature

Specifications

Synonyms

5-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)furan-3-carboxylicacid | MFCD09260445 | AT16157 | 5-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)furan-3-carboxylic acid | DTXSID10674670 | FT-0723215 | AB49979 | BS-23295 | 1073354-94-5 | 4-CARBOXYFURAN-2-BO

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CO2)C(=O)O
• IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid
• InChIKey: PFOYZUYJHLSIRL-UHFFFAOYSA-N
• INCHI: 1S/C11H15BO5/c1-10(2)11(3,4)17-12(16-10)8-5-7(6-15-8)9(13)14/h5-6H,1-4H3,(H,13,14)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CO2)C(=O)O
• Molecular Weight: 238.05
• Reaxy-Rn: 21484153
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21484153&ln=

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 acids
• Alternative Parents: Furan-3-carboxylic acids Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Carboxylic acids Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Furoic acid - Boronic acid ester - Heteroaromatic compound - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Carboxylic acid - Organic oxygen compound - Organic metalloid moeity - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon 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

• Molecular Weight: 238.050 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 238.101 Da
• Monoisotopic Mass: 238.101 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 312.000
• 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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