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Dimethyl Tetrachloroterephthalate
CAS: 1861-32-1 | C10H6Cl4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1861-32-1
Molecular Formula:
C10H6Cl4O4
Molecular Mass:
331.97 g/mol
Names and Synonyms:
Dimethyl Tetrachloroterephthalate
1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrachloro-, 1,4-dimethyl ester
Terephthalic acid, tetrachloro-, dimethyl ester
1,4-Benzenedicarboxylic acid, 2,3,5,6-tetrachloro-, dimethyl ester
Chlorthal-methyl
Dacthal
DAC 893
DCPA
Dimethyl tetrachloroterephthalate
Dimethyl 2,3,5,6-tetrachloroterephthalate
Tetrachloroterephthalic acid dimethyl ester
Chlorthal-dimethyl
Dac 4
TCTP
Chlorthal dimethyl ester
Tetral
2,3,5,6-Tetrachloro-1,4-benzenedicarboxylic acid dimethyl ester
NSC 155745
Cepos
DCPA (herbicide)
1,4-Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl
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
Key Properties
Boiling Point
365 °C
CAS Common Chemistry
Melting Point
155-156 °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 | 331.97 g/mol | CAS Common Chemistry |
| 331.966 g/mol | RDKit | |
| 329.902019392 g/mol | RDKit | |
| 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 |
| Dimethyl tetrachloroterephthalate | 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 |
| LogP | 3.873400000000001 | RDKit |
| Molar Refractivity | 69.16100000000002 | RDKit |
