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Tetrachlorophthalic Acid
CAS: 632-58-6 | C8H2Cl4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
632-58-6
Molecular Formula:
C8H2Cl4O4
Molecular Mass:
303.91 g/mol
Names and Synonyms:
Tetrachlorophthalic Acid
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-
Phthalic acid, tetrachloro-
3,4,5,6-Tetrachloro-1,2-benzenedicarboxylic acid
Tetrachlorophthalic acid
Tetrachloro-1,2-benzenedicarboxylic acid
NSC 193510
3,4,5,6-Tetrachlorophthalicacid
3,4,5,6-Tetrachlorophthalic acid
3,4,5,6-Tetrachloro-phthalic acid
Identifiers:
SMILES:
O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChI:
InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
Key Properties
Melting Point
146-147 °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 | 303.91 g/mol | CAS Common Chemistry |
| 303.9120000000001 g/mol | RDKit | |
| 301.87071926399994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=WZHHYIOUKQNLQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C | CAS Common Chemistry |
| Name | Tetrachlorophthalic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.6966 | RDKit |
| Molar Refractivity | 60.4006 | RDKit |
