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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 Mass:
126.11 g/mol
Names and Synonyms:
Pyrogallol
1,2,3-Benzenetriol
Pyrogallol
C.I. 76515
C.I. Oxidation Base 32
Fouramine Brown AP
Fourrine 85
Fourrine PG
Pyrogallic acid
1,2,3-Trihydroxybenzene
2,3-Dihydroxyphenol
NSC 5035
Benzene-1,2,3-triol
Pyrogallol acid
2,6-Dihydroxyphenol
Antioxidant PY
Gallol
1,2,3-Hydroxybenzene
1,2,3-Pyrogallol
Identifiers:
SMILES:
Oc1cccc(O)c1O
InChI:
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Key Properties
Boiling Point
309 °C
CAS Common Chemistry
Melting Point
133 °C
CAS Common Chemistry
Density
1.45 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 | 126.11 g/mol | CAS Common Chemistry |
| 126.11099999999998 g/mol | RDKit | |
| 126.031694052 g/mol | RDKit | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.453 g/cm3 @ Temp: 4 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrogallol | CAS Common Chemistry |
| Boiling Point | 309 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=CC(O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H | CAS Common Chemistry |
| InChI Key | InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C | CAS Common Chemistry |
| Name | Pyrogallol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 0.8033999999999997 | RDKit |
| Molar Refractivity | 31.436399999999992 | RDKit |
