5-Acetyl-2,3-methylenedioxophenylboronic acid, pinacol ester - ≥98% , CAS No.1150271-59-2

CAS: 1150271-59-2 Cat. No.: A179668 Molecular Weight: 290.1 PubChem CID: 46739335

GRADE & PURITY ≥98%

Synonyms

1150271-59-2 | 5-Acetyl-2,3-methylenedioxophenylboronic acid pinacol ester | A893983 | MFCD11855978 | BS-19400 | 1-(7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d][1,3]dioxol-5-yl)ethan-1-one | 5-Acetyl-2,3-methylenedioxophenylboronic acid,pinacol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1150271-59-2 | 5-Acetyl-2, 3-methylenedioxophenylboronic acid pinacol ester | A893983 | MFCD11855978 | BS-19400 | 1-(7-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)benzo[d][1, 3]dioxol-5-yl)ethan-1-one | 5-Acetyl-2, 3-methylenedioxophenylboronic acid, pinacol

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC3=C2OCO3)C(=O)C
• IUPAC Name: 1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxol-5-yl]ethanone
• InChIKey: AZCKRWLNQMTQCO-UHFFFAOYSA-N
• INCHI: 1S/C15H19BO5/c1-9(17)10-6-11(13-12(7-10)18-8-19-13)16-20-14(2,3)15(4,5)21-16/h6-7H,8H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC3=C2OCO3)C(=O)C
• PubChem CID: 46739335
• Molecular Weight: 290.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Acetophenones Aryl alkyl ketones Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Acetals Organometalloid compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetophenone - Benzodioxole - Aryl ketone - Aryl alkyl ketone - Benzenoid - 1,3,2-dioxaborolane - Boronic acid ester - Ketone - Boronic acid derivative - Organic metalloid salt - Acetal - Oxacycle - Organic oxygen compound - Organooxygen compound - Organic metalloid moeity - Organic oxide - Aldehyde - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 290.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 290.133 Da
• Monoisotopic Mass: 290.133 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 420.000
• 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