2,3-Dimethyl-2,5-cyclohexadiene-1,4-dione

HCID 10688

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Basic information

CAS: 526-86-3
Standard SMILES: CC1=C(C)C(=O)C=CC1=O
InChIKey: AIACLXROWHONEE-UHFFFAOYSA-N
Molecular formula: C8H8O2
Average molar mass: 136.15 g/mol
Monoisotopic mass: 136.0524295

Names & identifiers

Preferred name: 2,3-Dimethyl-2,5-cyclohexadiene-1,4-dione
IUPAC: 2,3-dimethylcyclohexa-2,5-diene-1,4-dione
English name: 2,3-dimethyl-2,5-cyclohexadiene-1,4 dione
Molecular formula: C8H8O2
Molecular weight: 136.15

Names & synonyms

526-86-32,3-Dimethyl-p-benzoquinone2,3-Dimethyl-2,5-cyclohexadiene-1,4 dione2,3-Dimethyl-2,5-cyclohexadiene-1,4-dionep-BENZOQUINONE, 2,3-DIMETHYL-DTXSID10200579RefChem:81815DTXCID901230702,3-dimethylcyclohexa-2,5-diene-1,4-dione2,3-Dimethylquinone2,3-Dimethylbenzoquinoneo-Xyloquinone

Show more names

2,3-dimethyl-1,4-quinone2,3-DI-METHYL-1,4-BENZOQUINONE

2,3-Dimethyl-1,4-benzoquinone2,3-Dimethyl-p-quinoneMFCD01663149DimethylbenzoquinoneNSC 4021922,5-Cyclohexadiene-1,4-dione, 2,3-dimethyl-2,5-Cyclohexadiene-1,4-dione, dimethyl-2,3-Dimethyl-[1,4]benzoquinone

Database identifiers

CAS: 526-86-3
PubChem CID: 10688
DTXSID: DTXSID10200579
ChEMBL: CHEMBL357033
UNII: 6DVX468HU4
EC Number: 112-536-3
Nikkaji: J6.664H

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 230

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesChemical shift

LogP1.23

Vapor Pressure0.02 [mmHg]

Physicochemical properties

Melting point: 55 · 55-57℃
Boiling point: 200 ℃ · 200℃
Density: 1.115 · 1.115
refractive index: 1.5485 · 1.5485 (estimate)
Flash point: 71 ℃ · 71℃
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, DMSO (Slightly), Methanol (Slightly)
form: Solid
color: Yellow to Orange
Stability: Light Sensitive
CAS DataBase Reference: 526 · 526-86-3
FDA UNII: 6 DVX468HU4 · 6DVX468HU4
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2914390090 · 2914390090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.