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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 Weight:
110.11199999999998 g/mol
Names and Synonyms:
Catechol
5,6-Dihydroxybenzene
1,2-Hydroxybenzene
Z 1 (inhibitor)
Z 1
NSC 1573
Phthalic alcohol
o-Hydroquinone
Phthalhydroquinone
o-Phenylenediol
Pyrocatechine
Catechol (phenol)
o-Hydroxyphenol
o-Dioxybenzene
Catechol
Pyrocatechin
Pelagol Grey C
Oxyphenic acid
2-Hydroxyphenol
Fourrine 68
Fouramine PCH
Durafur Developer C
1,2-Dihydroxybenzene
o-Dihydroxybenzene
C.I. Oxidation Base 26
o-Benzenediol
C.I. 76500
Pyrocatechol
1,2-Benzenediol
Identifiers:
SMILES:
Oc1ccccc1O
InChI:
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
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 | 110.11 g/mol | Legacy Database |
| density | 1.34 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Catechol None | Legacy Database |
| cas-boiling-point | 245.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OC=1C=CC=CC1O None | Legacy Database |
| cas-density | 1.344 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H None | Legacy Database |
| cas-inchi-key | InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 105 °C None | Legacy Database |
| cas-name | Catechol None | Legacy Database |
| wikipedia-name | Catechol None | Legacy Database |
| LogP | 1.0977999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.11199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 | 29.771599999999992 | RDKit |
