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Molecule
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
Identifiers
CAS Registry Number
719-32-4
SMILES
O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl
InChI Key
YJIRZJAZKDWEIJ-UHFFFAOYSA-N
InChI
InChI=1S/C8Cl6O2/c9-3-1(7(13)15)4(10)6(12)2(5(3)11)8(14)16
Names and Synonyms
- 2,3,5,6-Tetrachloro-1,4-Benzenedicarbonyl Dichloride Systematic Name
- 1,4-Benzenedicarbonyl dichloride, 2,3,5,6-tetrachloro- Synonym
- Terephthaloyl chloride, tetrachloro- Synonym
- 2,3,5,6-Tetrachloro-1,4-benzenedicarbonyl dichloride Synonym
- Tetrachloroterephthaloyl chloride Synonym
- 2,3,5,6-Tetrachloroterephthaloyl chloride Synonym
- Tetrachloroterephthalic dichloride Synonym
- 2,3,5,6-Tetrachloroterephthaloyl dichloride Synonym
- Perchloroterephthaloyl chloride Synonym
- Tetrachloroterephthaloyl dichloride Synonym
- 2,3,5,6-Tetrachloroterephthalic dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.80 g/mol | CAS Common Chemistry |
| 340.8040000000001 g/mol | RDKit | |
| 340.804 g/mol | RDKit | |
| 340.786 g/mol | chempirical lib | |
| 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 |
| 5.0582 | RDKit | |
| Molar Refractivity | 66.849 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 337.80294532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 340.80 g/mol. Edit any field — others recompute live.
