Bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic Anhydride - ≥98%(GC) , CAS No.6708-37-8

CAS: 6708-37-8 Cat. No.: B151970 Molecular Weight: 178.19 Beilstein Registry Number: 17(5)11,200 EC Number: 678-216-5

GRADE & PURITY ≥98%(GC)

Synonyms

4,7-Ethanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3a.alpha.,4.alpha.,7.alpha.,7a.alpha.)- | 4,7-Ethanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro- | 4-oxatricyclo[5.2.2.0,2,6]undec-8-ene-3,5-dione | Bicyclo[2.2.2]-5-octene-2,3-dicarboxylic anhy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 7-Ethanoisobenzofuran-1, 3-dione, 3a, 4, 7, 7a-tetrahydro-, (3a.alpha., 4.alpha., 7.alpha., 7a.alpha.)- | 4, 7-Ethanoisobenzofuran-1, 3-dione, 3a, 4, 7, 7a-tetrahydro- | 4-oxatricyclo[5.2.2.0, 2, 6]undec-8-ene-3, 5-dione | Bicyclo[2.2.2]-5-octene-2, 3-dicarboxylic anhy

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488188675
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188675
• Canonical Smiles: C1CC2C=CC1C3C2C(=O)OC3=O
• IUPAC Name: 4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
• InChIKey: YIHKILSPWGDWPR-UHFFFAOYSA-N
• INCHI: 1S/C10H10O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h1-2,5-8H,3-4H2
• Isomeric SMILES: C1CC2C=CC1C3C2C(=O)OC3=O
• Molecular Weight: 178.19
• Beilstein: 17(5)11,200
• Reaxy-Rn: 163987
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=163987&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Tetrahydrofurans Carboxylic acid anhydrides Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

• Solubility: Soluble in Acetone
• Sensitivity: Moisture Sensitive
• Melt Point(°C): 146-147℃
• Molecular Weight: 178.180 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 178.063 Da
• Monoisotopic Mass: 178.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 288.000
• 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