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Molecule
4,6-Dichlororesorcinol
CAS: 137-19-9 · C6H4Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137-19-9
- Molecular Formula
- C6H4Cl2O2
- Molecular Mass
- 179.00 g/mol
Identifiers
CAS Registry Number
137-19-9
SMILES
Oc1cc(O)c(Cl)cc1Cl
InChI Key
GRLQBYQELUWBIO-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H
Names and Synonyms
- 4,6-Dichlororesorcinol Systematic Name
- 1,3-Benzenediol, 4,6-dichloro- Synonym
- Resorcinol, 4,6-dichloro- Synonym
- 4,6-Dichloro-1,3-benzenediol Synonym
- 4,6-Dichlororesorcinol Synonym
- 4,6-Dichlororesorcin Synonym
- 1,5-Dichloro-2,4-dihydroxybenzene Synonym
- NSC 60650 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 | |
| Boiling Point | 254 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(O)=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=GRLQBYQELUWBIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | 4,6-Dichlororesorcinol | 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 | 39.79160000000002 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.
