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Molecule
Catechol
CAS: 120-80-9 · C6H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120-80-9
- Molecular Formula
- C6H6O2
- Molecular Mass
- 110.11 g/mol
Identifiers
CAS Registry Number
120-80-9
SMILES
Oc1ccccc1O
InChI Key
YCIMNLLNPGFGHC-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Names and Synonyms
- Catechol Common Name
- 1,2-Benzenediol Synonym
- Pyrocatechol Synonym
- C.I. 76500 Synonym
- o-Benzenediol Synonym
- C.I. Oxidation Base 26 Synonym
- o-Dihydroxybenzene Synonym
- 1,2-Dihydroxybenzene Synonym
- Durafur Developer C Synonym
- Fouramine PCH Synonym
- Fourrine 68 Synonym
- 2-Hydroxyphenol Synonym
- Oxyphenic acid Synonym
- Pelagol Grey C Synonym
- Pyrocatechin Synonym
- Catechol Synonym
- o-Dioxybenzene Synonym
- o-Hydroxyphenol Synonym
- Catechol (phenol) Synonym
- Pyrocatechine Synonym
- o-Phenylenediol Synonym
- Phthalhydroquinone Synonym
- o-Hydroquinone Synonym
- Phthalic alcohol Synonym
- NSC 1573 Synonym
- Z 1 Synonym
- Z 1 (inhibitor) Synonym
- 1,2-Hydroxybenzene Synonym
- 5,6-Dihydroxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.11 g/mol | CAS Common Chemistry |
| 110.11199999999998 g/mol | RDKit | |
| 110.112 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.344 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Catechol | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | Catechol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.0977999999999999 | RDKit |
| 1.0978 | RDKit | |
| Molar Refractivity | 29.771599999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 110.036779432 g/mol | RDKit |
| Boiling Point | 245.5 °C @ 760 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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Quick conversion
MW = 110.11 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2.
