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4-Chlorocatechol
CAS: 2138-22-9 | C6H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2138-22-9
Molecular Formula:
C6H5ClO2
Molecular Weight:
144.55700000000002 g/mol
Names and Synonyms:
4-Chlorocatechol
1,2-Benzenediol, 4-chloro-
Pyrocatechol, 4-chloro-
4-Chloro-1,2-benzenediol
4-Chlorocatechol
4-Chloropyrocatechol
4-Chloro-1,2-dihydroxybenzene
Identifiers:
SMILES:
Oc1ccc(Cl)cc1O
InChI:
InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.56 g/mol | Legacy Database |
| cas-boiling-point | 136-136.5 °C @ Press: 8.5 Torr None | Legacy Database |
| cas-canonical-smile | ClC1=CC=C(O)C(O)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H None | Legacy Database |
| cas-inchi-key | InChIKey=WWOBYPKUYODHDG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 90.5 °C None | Legacy Database |
| cas-name | 4-Chlorocatechol None | Legacy Database |
| LogP | 1.7512000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.55700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.99780708 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.781600000000005 | RDKit |
