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4,5-Dichlorophthalic Anhydride
CAS: 942-06-3 | C8H2Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
942-06-3
Molecular Formula:
C8H2Cl2O3
Molecular Mass:
217.01 g/mol
Names and Synonyms:
4,5-Dichlorophthalic Anhydride
1,3-Isobenzofurandione, 5,6-dichloro-
Phthalic anhydride, 4,5-dichloro-
5,6-Dichloro-1,3-isobenzofurandione
4,5-Dichlorophthalic anhydride
5,6-Dichloro-2-benzofuran-1,3-dione
Identifiers:
SMILES:
O=C1OC(=O)c2cc(Cl)c(Cl)cc21
InChI:
InChI=1S/C8H2Cl2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2H
Key Properties
Boiling Point
313 °C
CAS Common Chemistry
Melting Point
188 °C
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 | |
| Boiling Point | 313 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2=CC(Cl)=C(Cl)C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Cl2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=ULSOWUBMELTORB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 4,5-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 | 46.208000000000006 | RDKit |
