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3,6-Dichlorophthalic Anhydride
CAS: 4466-59-5 | C8H2Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4466-59-5
Molecular Formula:
C8H2Cl2O3
Molecular Mass:
217.01 g/mol
Names and Synonyms:
3,6-Dichlorophthalic Anhydride
1,3-Isobenzofurandione, 4,7-dichloro-
Phthalic anhydride, 3,6-dichloro-
4,7-Dichloro-1,3-isobenzofurandione
3,6-Dichlorophthalic anhydride
3,6-Dichlorophthalic acid anhydride
4,7-Dichloroisobenzofuran-1,3-dione
Identifiers:
SMILES:
O=C1OC(=O)c2c(Cl)ccc(Cl)c21
InChI:
InChI=1S/C8H2Cl2O3/c9-3-1-2-4(10)6-5(3)7(11)13-8(6)12/h1-2H
Key Properties
Melting Point
191-191.5 °C @ Solvent: Xylene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.01 g/mol | CAS Common Chemistry |
| 217.00699999999998 g/mol | RDKit | |
| 215.93809928399997 g/mol | RDKit | |
| 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 |
| LogP | 2.3040000000000003 | RDKit |
| Molar Refractivity | 46.20800000000001 | RDKit |
