1,4-Benzoquinone
Properties
- Molecular formula
- C6H4O2
- Molar mass
- 108.10 g/mol
- Exact mass
- 108.0211 Da
- Density
- 1.318 g/mL (at 20 °C)
- Melting point
- 115.7 °C
- Boiling point
- 180 °C
- Flash point
- -128.9 °C (closed cup)
- Water solubility
- slightly soluble
- logP
- 0.25Crippen estimate
- Polar surface area
- 34.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Danger
- H301 Toxic if swallowedAcute toxicity, oral
- H315 Causes skin irritationSkin corrosion/irritation
- H319 Causes serious eye irritationSerious eye damage/eye irritation
- H331 Toxic if inhaledAcute toxicity, inhalation
- H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
- H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
Harmonised EU classification (CLP Annex VI), via PubChem.
Precautionary statements
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
106-51-4SMILES
O=C1C=CC(=O)C=C1InChIKey
AZQWKYJCGOJGHM-UHFFFAOYSA-NInChI
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
12 names
- 2,5-Cyclohexadiene-1,4-dione
- p-Benzoquinone
- Chinone
- 1,4-Cyclohexadienedione
- p-Quinone
- Quinone
- Stearer PBQ
- PBQ 2
- NSC 36324
- PBQ
- Inhibitor PBQ
- RS 404
Reactions
Work with 1,4-Benzoquinone
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
Quinhydrone106-34-350 % similar
(1E,4E)-1,5-Diphenyl-1,4-pentadien-3-one35225-79-738 % similar
Methyl-1,4-benzoquinone553-97-938 % similar
Phorone504-20-135 % similar
Aurin603-45-235 % similar
Bis(dibenzylideneacetone)palladium32005-36-033 % similar
tert-Butyl-1,4-benzoquinone3602-55-933 % similar
1,5-Bis(4-hydroxyphenyl)-1,4-pentadien-3-one3654-49-733 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds