3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]furan - ≥98% , CAS No.796851-30-4

CAS: 796851-30-4 Cat. No.: B590207 Molecular Weight: 244.10 EC Number: 687-936-9

GRADE & PURITY ≥98%

Synonyms

3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-BENZOFURAN | Benzofuranboronic acid pinacol ester | AKOS016008040 | JSWDWMBIBSINSL-UHFFFAOYSA-N | Benzofuran-3-boronic acid pinacol ester | MFCD11841067 | SCHEMBL1988244 | benzofuran-3-ylboronic acid pinaco

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-(4, 4, 5, 5-TETRAMETHYL-[1, 3, 2]DIOXABOROLAN-2-YL)-BENZOFURAN | Benzofuranboronic acid pinacol ester | AKOS016008040 | JSWDWMBIBSINSL-UHFFFAOYSA-N | Benzofuran-3-boronic acid pinacol ester | MFCD11841067 | SCHEMBL1988244 | benzofuran-3-ylboronic acid pinaco

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=COC3=CC=CC=C23
• IUPAC Name: 2-(1-benzofuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: JSWDWMBIBSINSL-UHFFFAOYSA-N
• INCHI: 1S/C14H17BO3/c1-13(2)14(3,4)18-15(17-13)11-9-16-12-8-6-5-7-10(11)12/h5-9H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=COC3=CC=CC=C23
• Molecular Weight: 244.10
• Reaxy-Rn: 8907142
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8907142&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 Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Benzenoid - Heteroaromatic compound - Furan - 1,3,2-dioxaborolane - Boronic acid ester - 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

• Molecular Weight: 244.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 244.127 Da
• Monoisotopic Mass: 244.127 Da
• Topological Polar Surface Area: 31.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 313.000
• 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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