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2,3,5,6-Tetrachloro-1,4-Benzenedicarbonyl Dichloride
CAS: 719-32-4 | C8Cl6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
719-32-4
Molecular Formula:
C8Cl6O2
Molecular Mass:
340.80 g/mol
Names and Synonyms:
2,3,5,6-Tetrachloro-1,4-Benzenedicarbonyl Dichloride
1,4-Benzenedicarbonyl dichloride, 2,3,5,6-tetrachloro-
Terephthaloyl chloride, tetrachloro-
2,3,5,6-Tetrachloro-1,4-benzenedicarbonyl dichloride
Tetrachloroterephthaloyl chloride
2,3,5,6-Tetrachloroterephthaloyl chloride
Tetrachloroterephthalic dichloride
2,3,5,6-Tetrachloroterephthaloyl dichloride
Perchloroterephthaloyl chloride
Tetrachloroterephthaloyl dichloride
2,3,5,6-Tetrachloroterephthalic dichloride
Identifiers:
SMILES:
O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl
InChI:
InChI=1S/C8Cl6O2/c9-3-1(7(13)15)4(10)6(12)2(5(3)11)8(14)16
Key Properties
Melting Point
144-145 °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 | 340.80 g/mol | CAS Common Chemistry |
| 340.8040000000001 g/mol | RDKit | |
| 337.80294532 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=C(Cl)C(Cl)=C(C(=O)Cl)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8Cl6O2/c9-3-1(7(13)15)4(10)6(12)2(5(3)11)8(14)16 | CAS Common Chemistry |
| InChI Key | InChIKey=YJIRZJAZKDWEIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrachloro-1,4-benzenedicarbonyl dichloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 5.058199999999999 | RDKit |
| Molar Refractivity | 66.849 | RDKit |
