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Molecule
Tetrachlorocatechol
CAS: 1198-55-6 · C6H2Cl4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1198-55-6
- Molecular Formula
- C6H2Cl4O2
- Molecular Mass
- 247.89 g/mol
Identifiers
CAS Registry Number
1198-55-6
SMILES
Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChI Key
RRBMVWQICIXSEO-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
Names and Synonyms
- Tetrachlorocatechol Common Name
- 1,2-Benzenediol, 3,4,5,6-tetrachloro- Synonym
- Pyrocatechol, tetrachloro- Synonym
- 3,4,5,6-Tetrachloro-1,2-benzenediol Synonym
- Tetrachlorocatechol Synonym
- Tetrachloropyrocatechol Synonym
- Tetrachloro-1,2-benzenediol Synonym
- 3,4,5,6-Tetrachlorocatechol Synonym
- Tetrachloro-1,2-hydroquinone Synonym
- 3,4,5,6-Tetrachloro-1,2-dihydroxybenzene Synonym
- 3,4,5,6-Tetrachlorobenzenediol Synonym
- Tetrachloro-o-hydroquinone Synonym
- 3,4,5,6-Tetrachloropyrocatechol Synonym
- NSC 29027 Synonym
- 3,4,5,6-Tetrachloro-2-hydroxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.89 g/mol | CAS Common Chemistry |
| 247.892 g/mol | RDKit | |
| 247.88 g/mol | chempirical lib | |
| 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 |
| 3.7114 | RDKit | |
| Molar Refractivity | 49.81160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.880890024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 247.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2Cl4O2.
