2,5-Diphenyl-2,5-cyclohexadiene-1,4-dione

C₁₈H₁₂O₂CAS 844-51-9260.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₈H₁₂O₂
Molar mass: 260.29 g/mol
Exact mass: 260.0837 Da
Melting point: 214 °C
logP: 3.31Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation97.7% of notifiers
H317 May cause an allergic skin reaction90.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled88.4% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

844-51-9

SMILES

O=C1C=C(c2ccccc2)C(=O)C=C1c1ccccc1

InChIKey

QYXHDJJYVDLECA-UHFFFAOYSA-N

InChI

InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H

Weigh it out

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

Names and synonyms

7 names

2,5-Cyclohexadiene-1,4-dione, 2,5-diphenyl-
p-Benzoquinone, 2,5-diphenyl-
Quinone, 2,5-diphenyl-
2,5-Diphenyl-p-benzoquinone
2,5-Diphenyl-1,4-benzoquinone
Stearer DPQ
NSC 8725

Work with 2,5-Diphenyl-2,5-cyclohexadiene-1,4-dione

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phenylmaleic anhydride36122-35-748 % similar 1,4-Diphenyl-2-butene-1,4-dione4070-75-146 % similar trans-1,2-Dibenzoylethylene959-28-446 % similar Benzophenone119-61-946 % similar Benzil134-81-646 % similar 1,4-Dibenzoylbenzene3016-97-544 % similar 1,4-Bis(phenylglyoxaloyl)benzene3363-97-144 % similar Alpha-phenylcinnamic acid91-48-544 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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