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Molecule
Tetrachlorophthalic Acid
CAS: 632-58-6 · C8H2Cl4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 632-58-6
- Molecular Formula
- C8H2Cl4O4
- Molecular Mass
- 303.91 g/mol
Identifiers
CAS Registry Number
632-58-6
SMILES
O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChI Key
WZHHYIOUKQNLQM-UHFFFAOYSA-N
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)
Names and Synonyms
- Tetrachlorophthalic Acid Common Name
- 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro- Synonym
- Phthalic acid, tetrachloro- Synonym
- 3,4,5,6-Tetrachloro-1,2-benzenedicarboxylic acid Synonym
- Tetrachlorophthalic acid Synonym
- Tetrachloro-1,2-benzenedicarboxylic acid Synonym
- NSC 193510 Synonym
- 3,4,5,6-Tetrachlorophthalicacid Synonym
- 3,4,5,6-Tetrachlorophthalic acid Synonym
- 3,4,5,6-Tetrachloro-phthalic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.91 g/mol | CAS Common Chemistry |
| 303.9120000000001 g/mol | RDKit | |
| 303.912 g/mol | RDKit | |
| 303.9 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 301.87071926399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 303.91 g/mol. Edit any field — others recompute live.
