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2,5-Dichlorohydroquinone
CAS: 824-69-1 | C6H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-69-1
Molecular Formula:
C6H4Cl2O2
Molecular Mass:
179.00 g/mol
Names and Synonyms:
2,5-Dichlorohydroquinone
1,4-Benzenediol, 2,5-dichloro-
Hydroquinone, 2,5-dichloro-
2,5-Dichloro-1,4-benzenediol
2,5-Dichlorohydroquinone
2,5-Dichloro-p-hydroquinone
2,5-Dichloro-p-benzohydroquinone
2,5-Dichloro-1,4-hydroquinone
2,5-Dichloro-1,4-dihydroxybenzene
2,5-Dichloro-4-hydroxyphenol
NSC 48667
Identifiers:
SMILES:
Oc1cc(Cl)c(O)cc1Cl
InChI:
InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H
Key Properties
Melting Point
166-167 °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 | 179.00 g/mol | CAS Common Chemistry |
| 179.002 g/mol | RDKit | |
| 177.958834728 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 39.79160000000001 | RDKit |
