3,6-Dibromoisobenzofuran-1(3H)-one - ≥97% , CAS No.40125-50-6

CAS: 40125-50-6 Cat. No.: D1013027 Molecular Weight: 291.92 EC Number: 177-190-8 PubChem CID: 21423029

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Br)C(=O)OC2Br
• IUPAC Name: 3,6-dibromo-3H-2-benzofuran-1-one
• InChIKey: CHJNGDOXAZNOPL-UHFFFAOYSA-N
• INCHI: 1S/C8H4Br2O2/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3,7H
• Isomeric SMILES: C1=CC2=C(C=C1Br)C(=O)OC2Br
• PubChem CID: 21423029
• Molecular Weight: 291.92

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: Benzofuranones
• Alternative Parents: Phthalides Benzenoids Aryl bromides Lactones Carboxylic acid esters Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isobenzofuranone - Benzofuranone - Phthalide - Isocoumaran - Aryl bromide - Aryl halide - Benzenoid - Carboxylic acid ester - Lactone - Oxacycle - Carboxylic acid derivative - Alkyl bromide - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: 291.920 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 291.856 Da
• Monoisotopic Mass: 289.858 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1