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Molecule
Tetrachloro-P-Hydroquinone
CAS: 87-87-6 · C6H2Cl4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-87-6
- Molecular Formula
- C6H2Cl4O2
- Molecular Mass
- 247.89 g/mol
Identifiers
CAS Registry Number
87-87-6
SMILES
Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl
InChI Key
STOSPPMGXZPHKP-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
Names and Synonyms
- Tetrachloro-P-Hydroquinone Common Name
- 1,4-Benzenediol, 2,3,5,6-tetrachloro- Synonym
- Hydroquinone, tetrachloro- Synonym
- 2,3,5,6-Tetrachloro-1,4-benzenediol Synonym
- Tetrachloro-p-hydroquinone Synonym
- Tetrachlorobenzoquinol Synonym
- 2,3,5,6-Tetrachlorohydroquinone Synonym
- Tetrachloro-p-benzohydroquinone Synonym
- Dihydro-p-chloranil Synonym
- Perchlorohydroquinone Synonym
- Nordrosophilin A Synonym
- Tetrachloro-1,4-hydroquinone Synonym
- 2,3,5,6-Tetrachloro-1,4-dihydroxybenzene Synonym
- Tetrachloro-1,4-benzenediol Synonym
- NSC 100888 Synonym
- NSC 4858 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 | |
| Canonical SMILES | ClC=1C(Cl)=C(O)C(Cl)=C(Cl)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=STOSPPMGXZPHKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | Tetrachloro-p-hydroquinone | 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 | 3.7114000000000003 | 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 247.89 g/mol. Edit any field — others recompute live.
