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Chlorthal
CAS: 2136-79-0 | C8H2Cl4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2136-79-0
Molecular Formula:
C8H2Cl4O4
Molecular Mass:
303.91 g/mol
Names and Synonyms:
Chlorthal
1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrachloro-
Terephthalic acid, tetrachloro-
2,3,5,6-Tetrachloro-1,4-benzenedicarboxylic acid
2,3,5,6-Tetrachloroterephthalic acid
Chlorthal
Tetrachloroterephthalic acid
Perchloroterephthalic acid
TCPA
NSC 12443
Identifiers:
SMILES:
O=C(O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl
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)
Key Properties
Melting Point
330 °C (decomp) @ Solvent: Acetic acid
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 |
| 303.91200000000003 g/mol | RDKit | |
| 301.870719264 g/mol | RDKit | |
| 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 | RDKit |
