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Pyrogallol
CAS: 87-66-1 | C6H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-66-1
Molecular Formula:
C6H6O3
Molecular Weight:
126.11099999999998 g/mol
Names and Synonyms:
Pyrogallol
1,2,3-Pyrogallol
1,2,3-Hydroxybenzene
Gallol
Antioxidant PY
2,6-Dihydroxyphenol
Pyrogallol acid
Benzene-1,2,3-triol
NSC 5035
2,3-Dihydroxyphenol
1,2,3-Trihydroxybenzene
Pyrogallic acid
Fourrine PG
Fourrine 85
Fouramine Brown AP
C.I. Oxidation Base 32
C.I. 76515
Pyrogallol
1,2,3-Benzenetriol
Identifiers:
SMILES:
Oc1cccc(O)c1O
InChI:
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.11099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 60.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8033999999999997 | RDKit |
| molecular_mass | 126.11 g/mol | Legacy Database |
| density | 1.45 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyrogallol None | Legacy Database |
| cas-boiling-point | 309 °C None | Legacy Database |
| cas-canonical-smile | OC1=CC=CC(O)=C1O None | Legacy Database |
| cas-density | 1.453 g/cm3 @ Temp: 4 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H None | Legacy Database |
| cas-inchi-key | InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 133 °C None | Legacy Database |
| cas-name | Pyrogallol None | Legacy Database |
| wikipedia-name | Pyrogallol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.436399999999992 | RDKit |
