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Tetrachlorocatechol
CAS: 1198-55-6 | C6H2Cl4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1198-55-6
Molecular Formula:
C6H2Cl4O2
Molecular Mass:
247.89 g/mol
Names and Synonyms:
Tetrachlorocatechol
1,2-Benzenediol, 3,4,5,6-tetrachloro-
Pyrocatechol, tetrachloro-
3,4,5,6-Tetrachloro-1,2-benzenediol
Tetrachlorocatechol
Tetrachloropyrocatechol
Tetrachloro-1,2-benzenediol
3,4,5,6-Tetrachlorocatechol
Tetrachloro-1,2-hydroquinone
3,4,5,6-Tetrachloro-1,2-dihydroxybenzene
3,4,5,6-Tetrachlorobenzenediol
Tetrachloro-o-hydroquinone
3,4,5,6-Tetrachloropyrocatechol
NSC 29027
3,4,5,6-Tetrachloro-2-hydroxyphenol
Identifiers:
SMILES:
Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
Key Properties
Melting Point
194 °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 | 247.89 g/mol | CAS Common Chemistry |
| 247.892 g/mol | RDKit | |
| 245.880890024 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrachlorocatechol | CAS Common Chemistry |
| Canonical SMILES | ClC=1C(Cl)=C(Cl)C(O)=C(O)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=RRBMVWQICIXSEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194 °C | CAS Common Chemistry |
| Name | Tetrachlorocatechol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.7113999999999994 | RDKit |
| Molar Refractivity | 49.81160000000001 | RDKit |
