1,3-Dioxooctahydroisobenzofuran-5-carbonyl Chloride
Product Specifications
- CAS
- 723339-88-6
- Molecular Formula
- C9H9ClO4
- Appearance
- colorless or yellow liquid
- Synonym(s)
- 5-Isobenzofurancarbonyl chloride, octahydro-1,3-dioxo-
- Shipping
- 2-8°C
- Storage
- 2-8°C
- SMILES
- C1CC2C(CC1C(=O)Cl)C(=O)OC2=O
- InChI
- InChI=1S/C9H9ClO4/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6H,1-3H2
Product Information
PubChem CID 11961937 records 1,3-Dioxooctahydroisobenzofuran-5-carbonyl Chloride under CAS 723339-88-6. The verified molecular formula is C9H9ClO4. PubChem gives SMILES C1CC2C(CC1C(=O)Cl)C(=O)OC2=O and InChIKey PFSDLBJQVAMHRY-UHFFFAOYSA-N, providing an explicit graph and a compact structure reference.
The octahydroisobenzofuran wording describes a saturated fused-ring carbon framework containing one ring oxygen. Carbonyl groups at positions 1 and 3 account for two oxo descriptors within that oxygen-containing portion. A carbonyl chloride group is attached at position 5, adding another carbonyl oxygen and the chlorine atom. Across the complete graph, those features give nine carbons, nine hydrogens, one chlorine, and four oxygens. The connection string contains one molecular component and no dot-separated counterion. Although tetrahedral ring atoms appear, the public record assigns no absolute stereochemical configuration.
Each part of the long systematic name narrows the identity. “Octahydro” defines the hydrogenation level of the fused parent, “1,3-dioxo” fixes two carbonyl locations, and “5-carbonyl chloride” fixes the external acyl chloride attachment. Formula C9H9ClO4 cannot encode those placements on its own. The ring closures and branches in the SMILES do so directly, while CID 11961937 retains the complete digital record. CAS 723339-88-6 and InChIKey PFSDLBJQVAMHRY-UHFFFAOYSA-N provide two additional matching references. Their agreement separates this structure from another chlorinated, oxygen-rich C9 compound.