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Molecule
Dichloromaleic Anhydride
CAS: 1122-17-4 · C4Cl2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-17-4
- Molecular Formula
- C4Cl2O3
- Molecular Mass
- 166.95 g/mol
Identifiers
CAS Registry Number
1122-17-4
SMILES
O=C1OC(=O)C(Cl)=C1Cl
InChI Key
AGULWIQIYWWFBJ-UHFFFAOYSA-N
InChI
InChI=1S/C4Cl2O3/c5-1-2(6)4(8)9-3(1)7
Names and Synonyms
- Dichloromaleic Anhydride Synonym
- 2,5-Furandione, 3,4-dichloro- Synonym
- Maleic anhydride, dichloro- Synonym
- 3,4-Dichloro-2,5-furandione Synonym
- Dichloromaleic anhydride Synonym
- Dichloromaleic acid anhydride Synonym
- 3,4-Dichloromaleic anhydride Synonym
- NSC 60524 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.95 g/mol | CAS Common Chemistry |
| 166.947 g/mol | RDKit | |
| 166.941 g/mol | chempirical lib | |
| Boiling Point | 118-125 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4Cl2O3/c5-1-2(6)4(8)9-3(1)7 | CAS Common Chemistry |
| InChI Key | InChIKey=AGULWIQIYWWFBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | Dichloromaleic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.7589999999999999 | RDKit |
| 0.759 | RDKit | |
| Molar Refractivity | 29.831000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 165.92244921999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 166.95 g/mol. Edit any field — others recompute live.
