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Catechol
CAS: 120-80-9 | C6H6O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
120-80-9
Molecular Formula:
C6H6O2
Molecular Mass:
110.11 g/mol
Names and Synonyms:
Catechol
1,2-Benzenediol
Pyrocatechol
C.I. 76500
o-Benzenediol
C.I. Oxidation Base 26
o-Dihydroxybenzene
1,2-Dihydroxybenzene
Durafur Developer C
Fouramine PCH
Fourrine 68
2-Hydroxyphenol
Oxyphenic acid
Pelagol Grey C
Pyrocatechin
Catechol
o-Dioxybenzene
o-Hydroxyphenol
Catechol (phenol)
Pyrocatechine
o-Phenylenediol
Phthalhydroquinone
o-Hydroquinone
Phthalic alcohol
NSC 1573
Z 1
Z 1 (inhibitor)
1,2-Hydroxybenzene
5,6-Dihydroxybenzene
Identifiers:
SMILES:
Oc1ccccc1O
InChI:
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Key Properties
Boiling Point
245.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
105 °C
CAS Common Chemistry
Density
1.34 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.11 g/mol | CAS Common Chemistry |
| 110.11199999999998 g/mol | RDKit | |
| 110.036779432 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 |
| Boiling Point | 245.5 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 29.771599999999992 | RDKit |
