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Molecule
Chlorendic Acid
CAS: 115-28-6 · C9H4Cl6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-28-6
- Molecular Formula
- C9H4Cl6O4
- Molecular Mass
- 388.85 g/mol
Identifiers
CAS Registry Number
115-28-6
SMILES
O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChI Key
DJKGDNKYTKCJKD-UHFFFAOYSA-N
InChI
InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)
Names and Synonyms
- Chlorendic Acid Synonym
- Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro- Synonym
- 5-Norbornene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro- Synonym
- 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid Synonym
- Chlorendic acid Synonym
- 1,4,5,6,7,7-Hexachlorodicyclo-(2.2.1)-5-heptene-2,3-dicarboxylic acid Synonym
- Hexachloroendomethylenetetrahydrophthalic acid Synonym
- HET acid Synonym
- 1,4,5,6,7,7-Hexachlorobicyclo-(2,2,1)hept-5-en-2,3-dicarboxylic acid Synonym
- 2H,3H-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid Synonym
- 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic acid Synonym
- NSC 22231 Synonym
- NSC 41876 Synonym
- 1,2,3,4,7,7-Hexachlorobicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.85 g/mol | CAS Common Chemistry |
| 388.845 g/mol | RDKit | |
| 388.827 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorendic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=DJKGDNKYTKCJKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | Chlorendic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.2335000000000003 | RDKit |
| 3.2335 | RDKit | |
| Molar Refractivity | 72.58860000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 385.824074688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 388.85 g/mol. Edit any field — others recompute live.
