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Molecule
Chlorendic Anhydride
CAS: 115-27-5 · C9H2Cl6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 115-27-5
- Molecular Formula
- C9H2Cl6O3
- Molecular Mass
- 370.83 g/mol
Identifiers
CAS Registry Number
115-27-5
SMILES
O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChI Key
FLBJFXNAEMSXGL-UHFFFAOYSA-N
InChI
InChI=1S/C9H2Cl6O3/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15/h1-2H
Names and Synonyms
- Chlorendic Anhydride Synonym
- 4,7-Methanoisobenzofuran-1,3-dione, 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro- Synonym
- 5-Norbornene-2,3-dicarboxylic anhydride, 1,4,5,6,7,7-hexachloro- Synonym
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride, 1,4,5,6,7,7-hexachloro- Synonym
- 4,5,6,7,8,8-Hexachloro-3a,4,7,7a-tetrahydro-4,7-methanoisobenzofuran-1,3-dione Synonym
- Chlorendic anhydride Synonym
- 2,3-Dicarboxy-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene anhydride Synonym
- HET Anhydride Synonym
- 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]-5-heptene-2,3-dicarboxylic acid anhydride Synonym
- 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride Synonym
- endo-1,4,5,6,7,7-Hexachloro-1,2,3,4-tetrahydro-5-norbornene-2,3-dicarboxylic acid anhydride Synonym
- 3,4,5,6,7,7-Hexachloro-1,2,3,6-tetrahydro-3,6-endo-methylenephthalic anhydride Synonym
- Hexachloroendomethylene tetrahydrophthalic anhydride Synonym
- 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic anhydride Synonym
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro-, anhydride Synonym
- Hexachloro-5-norbornene-2,3-dicarboxylic anhydride Synonym
- 1,4,5,6,7,7-Hexachloro-5-bicyclo[2.2.1]heptene-2,3-dicarboxylic anhydride Synonym
- Chloran 542 Synonym
- Kayahard CLA Synonym
- NSC 22229 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.83 g/mol | CAS Common Chemistry |
| 370.8299999999999 g/mol | RDKit | |
| 370.812 g/mol | chempirical lib | |
| Density | 173.00 g/cm³ | CAS Common Chemistry |
| 173 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC(=O)C2C1C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H2Cl6O3/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=FLBJFXNAEMSXGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239 °C | CAS Common Chemistry |
| Name | Chlorendic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.1477000000000004 | RDKit |
| 3.1477 | RDKit | |
| Molar Refractivity | 68.41600000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 367.81351000399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 370.83 g/mol; density = 173.000 g/mL. Edit any field — others recompute live.
