Pyrogallol

C₆H₆O₃CAS 87-66-1126.11 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₆O₃
Molar mass: 126.11 g/mol
Exact mass: 126.0317 Da
Density: 1.453 g/mL (at 4 °C)
Melting point: 133 °C
Boiling point: 309 °C
pKa: 9.01
Water solubility: 600 g/L (20 °C)
logP: 0.80Crippen estimate
Polar surface area: 60.7 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H312 Harmful in contact with skinAcute toxicity, dermal
H332 Harmful if inhaledAcute toxicity, inhalation
H341 Suspected of causing genetic defectsGerm cell mutagenicity
H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 604-009-00-6), via PubChem.

Precautionary statements

P203, P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

87-66-1

SMILES

Oc1cccc(O)c1O

InChIKey

WQGWDDDVZFFDIG-UHFFFAOYSA-N

InChI

InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

17 names · show all

1,2,3-Benzenetriol
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

Work with Pyrogallol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Bromobenzene-1,2-diol14381-51-265 % similar 3-Fluoro-1,2-benzenediol363-52-062 % similar 3-Methylcatechol488-17-562 % similar Catechol120-80-956 % similar 1,5-Dihydroxynaphthalene83-56-756 % similar 2,3-Dihydroxybenzaldehyde24677-78-954 % similar 3-Methoxycatechol934-00-954 % similar 2-Chlororesorcinol6201-65-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Phloroglucinol108-73-6 Maltol118-71-8 Methyl furan-3-carboxylate13129-23-2 5-Methyl-2-furoic acid1917-15-3 Acrylic anhydride2051-76-5 3-Methylfuran-2-carboxylic acid4412-96-8 3-Oxabicyclo[3.2.0]heptane-2,4-dione4462-96-8 Hydroxyquinol533-73-3

Elsewhere

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