5，6-dibromo-octahydro-2-benzofuran-1，3-dione - ≥95% , CAS No.23893-84-7

CAS: 23893-84-7 Cat. No.: D695059 Molecular Weight: 311.97 PubChem CID: 91004

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2C(CC(C1Br)Br)C(=O)OC2=O
• IUPAC Name: 5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
• InChIKey: MTFOVFKEUAKPNY-UHFFFAOYSA-N
• INCHI: 1S/C8H8Br2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h3-6H,1-2H2
• Isomeric SMILES: C1C2C(CC(C1Br)Br)C(=O)OC2=O
• PubChem CID: 91004
• Molecular Weight: 311.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isobenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isobenzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isobenzofurans
• Alternative Parents: Dicarboxylic acids and derivatives Tetrahydrofurans Carboxylic acid anhydrides Lactones Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isobenzofuran - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Tetrahydrofuran - Lactone - Carboxylic acid derivative - Oxacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Organooxygen compound - Alkyl bromide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
• 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: 311.950 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 311.882 Da
• Monoisotopic Mass: 309.884 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1