5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isobenzofuran-1,3-dione - ≥98% , CAS No.849677-21-0

CAS: 849677-21-0 Cat. No.: T290858 PubChem CID: 46739761

GRADE & PURITY ≥98%

Synonyms

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-benzofuran-1,3-dione | BS-24320 | 1,3-Isobenzofurandione,5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- | E76705 | SCHEMBL14595528 | YSCK0108 | PHTHALIC ANHYDRIDE-4-BORONIC ACID PINACOL ESTER | 5-(4,4,5,

Storage

Room temperature

Specifications

Synonyms

5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-2-benzofuran-1, 3-dione | BS-24320 | 1, 3-Isobenzofurandione, 5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)- | E76705 | SCHEMBL14595528 | YSCK0108 | PHTHALIC ANHYDRIDE-4-BORONIC ACID PINACOL ESTER | 5-(4, 4, 5,

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=O)OC3=O
• IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-benzofuran-1,3-dione
• InChIKey: BFZHKYHKEHKTDP-UHFFFAOYSA-N
• INCHI: 1S/C14H15BO5/c1-13(2)14(3,4)20-15(19-13)8-5-6-9-10(7-8)12(17)18-11(9)16/h5-7H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=O)OC3=O
• PubChem CID: 46739761

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalic anhydrides
• Alternative Parents: Isobenzofuranones Benzenoids Dioxaborolanes Carboxylic acid anhydrides Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic_anhydride - Phthalic anhydride - Isobenzofuranone - Isocoumaran - Benzenoid - Boronic acid ester - Carboxylic acid anhydride - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.
• 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

• Refractive Index: n20D1.54 (Predicted)
• Boil Point(°C): ~427.8° C at 760 mmHg (Predicted)
• Molecular Weight: 274.080 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 274.101 Da
• Monoisotopic Mass: 274.101 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 442.000
• 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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