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Molecule
3,6-Dichlorophthalic Anhydride
CAS: 4466-59-5 · C8H2Cl2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4466-59-5
- Molecular Formula
- C8H2Cl2O3
- Molecular Mass
- 217.01 g/mol
Identifiers
CAS Registry Number
4466-59-5
SMILES
O=C1OC(=O)c2c(Cl)ccc(Cl)c21
InChI Key
HEGLMCPFDADCAQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H2Cl2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H
Names and Synonyms
- 3,6-Dichlorophthalic Anhydride Systematic Name
- 1,3-Isobenzofurandione, 4,7-dichloro- Synonym
- Phthalic anhydride, 3,6-dichloro- Synonym
- 4,7-Dichloro-1,3-isobenzofurandione Synonym
- 3,6-Dichlorophthalic anhydride Synonym
- 3,6-Dichlorophthalic acid anhydride Synonym
- 4,7-Dichloroisobenzofuran-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.01 g/mol | CAS Common Chemistry |
| 217.00699999999998 g/mol | RDKit | |
| 217.007 g/mol | RDKit | |
| 217.001 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(=O)C=2C(Cl)=CC=C(Cl)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Cl2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=HEGLMCPFDADCAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-191.5 °C @ Solvent: Xylene | CAS Common Chemistry |
| Name | 3,6-Dichlorophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.3040000000000003 | RDKit |
| 2.304 | RDKit | |
| Molar Refractivity | 46.20800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.93809928399997 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 |
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200 ppm
180
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120
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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.
External Resources
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MW = 217.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H2Cl2O3.
