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Molecule
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
Identifiers
CAS Registry Number
87-66-1
SMILES
Oc1cccc(O)c1O
InChI Key
WQGWDDDVZFFDIG-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Names and Synonyms
- Pyrogallol Common Name
- 1,2,3-Benzenetriol Synonym
- Pyrogallol Synonym
- C.I. 76515 Synonym
- C.I. Oxidation Base 32 Synonym
- Fouramine Brown AP Synonym
- Fourrine 85 Synonym
- Fourrine PG Synonym
- Pyrogallic acid Synonym
- 1,2,3-Trihydroxybenzene Synonym
- 2,3-Dihydroxyphenol Synonym
- NSC 5035 Synonym
- Benzene-1,2,3-triol Synonym
- Pyrogallol acid Synonym
- 2,6-Dihydroxyphenol Synonym
- Antioxidant PY Synonym
- Gallol Synonym
- 1,2,3-Hydroxybenzene Synonym
- 1,2,3-Pyrogallol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.11099999999998 g/mol | RDKit | |
| 126.111 g/mol | RDKit | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.453 g/cm3 @ 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 |
| 0.8034 | RDKit | |
| Molar Refractivity | 31.436399999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 126.031694052 g/mol | RDKit |
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 = 126.11 g/mol; density = 1.450 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O3.
