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Molecule
Dimethyl Tetrachloroterephthalate
CAS: 1861-32-1 · C10H6Cl4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1861-32-1
- Molecular Formula
- C10H6Cl4O4
- Molecular Mass
- 331.97 g/mol
Identifiers
CAS Registry Number
1861-32-1
SMILES
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl
InChI Key
NPOJQCVWMSKXDN-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
Names and Synonyms
- Dimethyl Tetrachloroterephthalate Common Name
- Chlorthal dimethyl ester Synonym
- Tetral Synonym
- 1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrachloro-, 1,4-dimethyl ester Synonym
- Terephthalic acid, tetrachloro-, dimethyl ester Synonym
- 1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrachloro-, dimethyl ester Synonym
- Chlorthal-methyl Synonym
- Dacthal Synonym
- DAC 893 Synonym
- DCPA Synonym
- Dimethyl tetrachloroterephthalate Synonym
- Dimethyl 2,3,5,6-tetrachloroterephthalate Synonym
- Tetrachloroterephthalic acid dimethyl ester Synonym
- Chlorthal-dimethyl Synonym
- Dac 4 Synonym
- TCTP Synonym
- 2,3,5,6-Tetrachloro-1,4-benzenedicarboxylic acid dimethyl ester Synonym
- NSC 155745 Synonym
- Cepos Synonym
- DCPA (herbicide) Synonym
- 1,4-Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.97 g/mol | CAS Common Chemistry |
| 331.966 g/mol | RDKit | |
| 331.954 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_tetrachloroterephthalate | CAS Common Chemistry |
| Boiling Point | 365 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPOJQCVWMSKXDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | Dacthal | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 3.873400000000001 | RDKit |
| 3.8734 | RDKit | |
| Molar Refractivity | 69.16100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 329.902019392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 331.97 g/mol. Edit any field — others recompute live.
