Methyl-1,4-benzoquinone

C₇H₆O₂CAS 553-97-9122.12 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₇H₆O₂
Molar mass: 122.12 g/mol
Exact mass: 122.0368 Da
Density: 1.08 g/mL (at 75.5 °C)
Melting point: 69 °C
Water solubility: slightly soluble
logP: 0.64Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed98.2% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98.2% of notifiers

Aggregated from 55 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

553-97-9

SMILES

CC1=CC(=O)C=CC1=O

InChIKey

VTWDKFNVVLAELH-UHFFFAOYSA-N

InChI

InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3

Weigh it out

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

Names and synonyms

15 names · show all

2,5-Cyclohexadiene-1,4-dione, 2-methyl-
p-Benzoquinone, 2-methyl-
p-Benzoquinone, methyl-
2-Methyl-2,5-cyclohexadiene-1,4-dione
Methyl-p-benzoquinone
2-Methyl-p-benzoquinone
p-Toluquinone
2-Methylbenzoquinone
2-Methyl-1,4-benzoquinone
2-Methylquinone
Monomethyl-p-benzoquinone
NSC 405002
Methyl-p-quinone
Cresoquinone
2-Methyl-2,5-cyclohexadien-1,4-dione

Work with Methyl-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

tert-Butyl-1,4-benzoquinone3602-55-948 % similar Chloro-1,4-benzoquinone695-99-848 % similar 2,6-Dimethyl-1,4-benzoquinone527-61-748 % similar 2-Chloro-5-methyl-1,4-benzoquinone19832-87-241 % similar Thymoquinone490-91-539 % similar 1,4-Benzoquinone106-51-438 % similar Phorone504-20-136 % similar 2,3-Dimethoxy-5-methyl-1,4-benzoquinone605-94-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Hydroxybenzaldehyde100-83-4 4-Hydroxybenzaldehyde123-08-0 Phenyl formate1864-94-4 1,3-Benzodioxole274-09-9 Tropolone533-75-5 2-Furanacrolein623-30-3 Benzoic acid65-85-0 Salicylaldehyde90-02-8

Elsewhere

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