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Molecule
4-Chlorocatechol
CAS: 2138-22-9 · C6H5ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2138-22-9
- Molecular Formula
- C6H5ClO2
- Molecular Mass
- 144.56 g/mol
Identifiers
CAS Registry Number
2138-22-9
SMILES
Oc1ccc(Cl)cc1O
InChI Key
WWOBYPKUYODHDG-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
Names and Synonyms
- 4-Chlorocatechol Synonym
- 1,2-Benzenediol, 4-chloro- Synonym
- Pyrocatechol, 4-chloro- Synonym
- 4-Chloro-1,2-benzenediol Synonym
- 4-Chlorocatechol Synonym
- 4-Chloropyrocatechol Synonym
- 4-Chloro-1,2-dihydroxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.56 g/mol | CAS Common Chemistry |
| 144.55700000000002 g/mol | RDKit | |
| 144.557 g/mol | RDKit | |
| 144.554 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=WWOBYPKUYODHDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90.5 °C | CAS Common Chemistry |
| Name | 4-Chlorocatechol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.7512000000000003 | RDKit |
| 1.7512 | RDKit | |
| Molar Refractivity | 34.781600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 143.99780708 g/mol | RDKit |
| Boiling Point | 136-136.5 °C @ 8.5 Torr | CAS Common Chemistry |
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 = 144.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClO2.
