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Molecule
2,5-Dichlorohydroquinone
CAS: 824-69-1 · C6H4Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 824-69-1
- Molecular Formula
- C6H4Cl2O2
- Molecular Mass
- 179.00 g/mol
Identifiers
CAS Registry Number
824-69-1
SMILES
Oc1cc(Cl)c(O)cc1Cl
InChI Key
AYNPIRVEWMUJDE-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H
Names and Synonyms
- 2,5-Dichlorohydroquinone Synonym
- 1,4-Benzenediol, 2,5-dichloro- Synonym
- Hydroquinone, 2,5-dichloro- Synonym
- 2,5-Dichloro-1,4-benzenediol Synonym
- 2,5-Dichlorohydroquinone Synonym
- 2,5-Dichloro-p-hydroquinone Synonym
- 2,5-Dichloro-p-benzohydroquinone Synonym
- 2,5-Dichloro-1,4-hydroquinone Synonym
- 2,5-Dichloro-1,4-dihydroxybenzene Synonym
- 2,5-Dichloro-4-hydroxyphenol Synonym
- NSC 48667 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.00 g/mol | CAS Common Chemistry |
| 179.002 g/mol | RDKit | |
| 178.996 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(O)C(Cl)=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=AYNPIRVEWMUJDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | 2,5-Dichlorohydroquinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.4045999999999994 | RDKit |
| 2.4046 | RDKit | |
| Molar Refractivity | 39.79160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.958834728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 179.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl2O2.
