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Molecule
4,5-Dichlorophthalic Acid
CAS: 56962-08-4 · C8H4Cl2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56962-08-4
- Molecular Formula
- C8H4Cl2O4
- Molecular Mass
- 235.02 g/mol
Identifiers
CAS Registry Number
56962-08-4
SMILES
O=C(O)c1cc(Cl)c(Cl)cc1C(=O)O
InChI Key
FDOQKGWUMUEJLX-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)
Names and Synonyms
- 4,5-Dichlorophthalic Acid Synonym
- 1,2-Benzenedicarboxylic acid, 4,5-dichloro- Synonym
- 4,5-Dichloro-1,2-benzenedicarboxylic acid Synonym
- 4,5-Dichloro-2-carboxybenzoic acid Synonym
- 4,5-Dichlorophthalic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.02 g/mol | CAS Common Chemistry |
| 235.022 g/mol | RDKit | |
| 235.016 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(Cl)=C(Cl)C=C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FDOQKGWUMUEJLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | 4,5-Dichlorophthalic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.3898 | RDKit |
| Molar Refractivity | 50.3806 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.948663968 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 = 235.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4Cl2O4.
