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Molecule
Chlorthal
CAS: 2136-79-0 · C8H2Cl4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2136-79-0
- Molecular Formula
- C8H2Cl4O4
- Molecular Mass
- 303.91 g/mol
Identifiers
CAS Registry Number
2136-79-0
SMILES
O=C(O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl
InChI Key
KZCBXHSWMMIEQU-UHFFFAOYSA-N
InChI
InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)
Names and Synonyms
- Chlorthal Synonym
- 1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrachloro- Synonym
- Terephthalic acid, tetrachloro- Synonym
- 2,3,5,6-Tetrachloro-1,4-benzenedicarboxylic acid Synonym
- 2,3,5,6-Tetrachloroterephthalic acid Synonym
- Chlorthal Synonym
- Tetrachloroterephthalic acid Synonym
- Perchloroterephthalic acid Synonym
- TCPA Synonym
- NSC 12443 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.91 g/mol | CAS Common Chemistry |
| 303.91200000000003 g/mol | RDKit | |
| 303.912 g/mol | RDKit | |
| 303.9 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(Cl)C(Cl)=C(C(=O)O)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=KZCBXHSWMMIEQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 330 °C (decomp) @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | Chlorthal | 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 | 301.870719264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
Related
Related molecules
Other compounds with formula C8H2Cl4O4.
