Quinone

HCID 4650CAS 106-51-4

Basic information

Standard SMILES
O=C1C=CC(=O)C=C1
InChIKey
AZQWKYJCGOJGHM-UHFFFAOYSA-N
Molecular formula
C6H4O2
Average molar mass
108.09 g/mol
Monoisotopic mass
108.02112937

Overview

Benzoquinone appears as a yellowish-colored crystalline solid with a pungent, irritating odor. Poisonous by ingestion or inhalation of vapors. May severely damage skin, eyes and mucous membranes. Used to make dyes and as a photographic chemical.

Names & identifiers

Preferred name
Quinone
IUPAC
cyclohexa-2,5-diene-1,4-dione
English name
semiquinone radicals
Molecular formula
C6H4O2
Molecular weight
108.09

Names & synonyms

p-benzoquinone1,4-BENZOQUINONEBenzoquinoneQuinone106-51-4p-Quinonecyclohexa-2,5-diene-1,4-dionepara-BenzoquinoneChinone2,5-Cyclohexadiene-1,4-dionepara-QuinoneCyclohexadienedione
Show more names
Semiquinone radicalsemiquinone radicals4-Oxylatophenoxy radical(4-Oxylatophenoxy)radical(4-Oxylatobenzen-1-yloxy)radical2,5-Cyclohexadiene-1,4-dione, radical ion(1-)
1,4-Benzoquine1,4-CyclohexadienedioneSteara pbq1,4-DioxybenzeneBenzo-chinonp-ChinonBenzo-1,4-quinoneChinon

Database identifiers

CAS
106-51-4、3225-29-4
PubChem CID
4650
DTXSID
DTXSID6020145
ChEMBL
CHEMBL8320
ChEBI
CHEBI:16509
UNII
3T006GV98U
EC Number
203-405-2、946-235-0
Nikkaji
J5.052K、J956.405E

Properties

Computed structural properties

XLogP
0.2
Topological polar surface area
34.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
8

Experimental & physicochemical properties

Chemical Classes · 3 items

Hazardous Air Pollutants (HAPs)

Other Classes -> Aromatic Ketones

Flammable agents - 2nd degree

DrugsPharmaceuticals
SpringerMaterials PropertiesSchoenflies notation
PesticidesPesticide -> EPA IRIS
LogP · 4 items

Log Kow = 0.20

0.20

0.2

0.3

Odor · 2 items

PENETRATING ODOR RESEMBLING THAT OF CHLORINE

Acrid, chlorine-like odor.

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301: Toxic if swallowed [Danger Acute toxicity, oral]

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

Danger

H301+H331 (14.8%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 6 items

Chemical: 2,5-Cyclohexadiene-1,4-dione

Hazard Traits - Dermatotoxicity

2,5-Cyclohexadiene-1,4-dione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,5-Cyclohexadiene-1,4-dione are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 14-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/24947

1,4-Benzoquinone: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Other Safety InformationEvaluation - Hydroquinone and p-benzoquinone
DOT LabelPoison
Fire Hazards · 3 items

Special Hazards of Combustion Products: Contain irritating and toxic fumes, including carbon dioxide and carbon monoxide.

· Combustible material: may burn but does not ignite readily.

Flammable. Gives off irritating or toxic fumes (or gases) in a fire. Above 38 °C explosive vapour/air mixtures may be formed. Finely dispersed particles form explosive mixtures in air.

Fire PotentialCombustible.
Health Hazards · 2 items

Poisonous; may be fatal if inhaled, swallowed or absorbed through the skin. Contact with solid, vapor or solution can cause severe local damage to the skin and mucous membranes. Symptoms include discoloration, severe irritation, erythema, swelling, papules and vesicles. Necrosis may result from long exposure. The eyes may experience irritation, conjunctivitis, photophobia, lacrymation and burning sensations. The cornea may suffer ulceration and scarring. Chronic eye exposure causes gradual brownish discoloration of the conjunctiva and cornea, small corneal opacities and damage in corneal structure which cause loss of visual acuity. (USCG, 1999)

· TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death.

Safety & protection

Fire Fighting · 2 items

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

Use water spray, powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 items

Fresh air, rest. Half-upright position. Refer for medical attention.

Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Give a slurry of activated charcoal in water to drink. Do NOT induce vomiting. Refer for medical attention .

Accidental Release Measures · 2 items

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 3 items

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

General First Aid:

(General first aid procedures)

Safe StorageFireproof. Separated from combustible substances, reducing agents and food and feedstuffs. Cool. Dry.
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).

Toxicology

Treatment · 1 item

If the compound has been ingested, rapid gastric lavage should be performed using 5% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally.

Interactions · 1 item

THE INFLUENCE OF P-BENZOQUINONE ON POTASSIUM UPTAKE BY EXCISED SUGAR BEET & WHEAT ROOTS WAS STUDIED. WHEN P-BENZOQUINONE WAS ADDED TO NUTRIENT SOLUTION, IT ENHANCED ABSORPTION RATES OF BOTH SPECIES AT VERY LOW CONCN WHILE INHIBITION OCCURRED FOR HIGHER CONCN.

Target OrgansEyes, skin
Health Effects · 1 item

Acute exposure to cholinesterase inhibitors can cause a cholinergic crisis characterized by severe nausea/vomiting, salivation, sweating, bradycardia, hypotension, collapse, and convulsions. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved. Accumulation of ACh at motor nerves causes overstimulation of nicotinic expression at the neuromuscular junction. When this occurs symptoms such as muscle weakness, fatigue, muscle cramps, fasciculation, and paralysis can be seen. When there is an accumulation of ACh at autonomic ganglia this causes overstimulation of nicotinic expression in the sympathetic system. Symptoms associated with this are hypertension, and hypoglycemia. Overstimulation of nicotinic acetylcholine receptors in the central nervous system, due to accumulation of ACh, results in anxiety, headache, convulsions, ataxia, depression of respiration and circulation, tremor, general weakness, and potentially coma. When there is expression of muscarinic overstimulation due to excess acetylcholine at muscarinic acetylcholine receptors symptoms of visual disturbances, tightness in chest, wheezing due to bronchoconstriction, increased bronchial secretions, increased salivation, lacrimation, sweating, peristalsis, and urination can occur. Certain reproductive effects in fertility, growth, and development for males and females have been linked specifically to organophosphate pesticide exposure. Most of the research on reproductive effects has been conducted on farmers working with pesticides and insecticdes in rural areas. In females menstrual cycle disturbances, longer pregnancies, spontaneous abortions, stillbirths, and some developmental effects in offspring have been linked to organophosphate pesticide exposure. Prenatal exposure has been linked to impaired fetal growth and development. Neurotoxic effects have also been linked to poisoning with OP pesticides causing four neurotoxic effects in humans: cholinergic syndrome, intermediate syndrome, organophosphate-induced delayed polyneuropathy (OPIDP), and chronic organophosphate-induced neuropsychiatric disorder (COPIND). These syndromes result after acute and chronic exposure to OP pesticides.

Environmental Fate · 3 items

TERRESTRIAL FATE: 1,4-Benzoquinone was degraded very fast in a chernozem soil (persistence time not reported) leaving soil-stable metabolite residues(1); the fate processes by which the 1,4-benzoquinone was degraded in this chernozem soil were not reported(SRC). Based on a log Kow value of 0.20(2), 1,4-benzoquinone should have high mobility in soil(SRC) based on a suggested classification scheme(3). 1,4-Benzoquinone on soil surfaces may be susceptible to volatilization based on a Henry's Law constant of 4.79X10-4 atm-cu m/mol(SRC) calculated from a water solubility of 1.113X10+4 mg/l(4) and a vapor pressure of 37.5 mm Hg(5). 1,4-Benzoquinone on soil surfaces may also be susceptible to photodegradation(6,7,SRC).

AQUATIC FATE: 1,4-Benzoquinone released to the aquatic environment is not expected to significantly volatilize(SRC) based on a Henry's Law constant of 4.79X10-4 atm-cu m/mol(SRC) calculated from a water solubility of 1.113X10+4 mg/l(1) and a vapor pressure of 37.5 mm Hg(2). Adsorption to suspended solids and sediment should also not be important based upon the high water solubility of 1,4-benzoquinone(SRC). An estimated BCF value of 0.84(3,SRC), from an experimental Kow of 0.20(4), suggests that 1,4-benzoquinone will not bioaccumulate in aquatic organisms(SRC) according to a recommended classification scheme(5). Since it absorbs UV radiation in environmentally significant wavelengths(6,7), direct photolysis is possible(SRC). Sufficient data are not available to predict the significance of biodegradation but its rapid loss in soil suggests that biodegradation may be important(SRC).

ATMOSPHERIC FATE: According to a suggested classification scheme(1), a vapor pressure of 37.5 mm Hg at 25 °C(2) indicates that 1,4-benzoquinone will exist in the vapor phase in the ambient atmosphere. Vapor phase 1,4-benzoquinone is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals and ozone(SRC); the combined half-life for this reaction in air is estimated to be about 33.6 minutes(3,SRC). Since it absorbs UV radiation in environmentally significant wavelengths(4,5), photolysis is also possible(SRC).

Adverse EffectsDermatotoxin - Skin burns.

Regulatory information

RCRA Requirements · 1 item

U197; As stipulated in 40 CFR 261.33, when 1,4-benzoquinone, as a commercial chemical product or manufacturing chemical intermediate or an off-specification commercial chemical product or a manufacturing chemical intermediate, becomes a waste, it must be managed according to Federal and/or State hazardous waste regulations. Also defined as a hazardous waste is any residue, contaminated soil, water, or other debris resulting from the cleanup of a spill, into water or on dry land, of this waste. Generators of small quantities of this waste may qualify for partial exclusion from hazardous waste regulations (40 CFR 261.5).

TSCA Requirements · 2 items

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 1,4-Benzoquinone is included on this list.

Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, use, and exposure to EPA.

Atmospheric Standards · 2 items

This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. 1,4-Benzoquinone is produced, as an intermediate or final product, by process units covered under this subpart.

Listed as a hazardous air pollutant (HAP) generally known or suspected to cause serious health problems. The Clean Air Act, as amended in 1990, directs EPA to set standards requiring major sources to sharply reduce routine emissions of toxic pollutants. EPA is required to establish and phase in specific performance based standards for all air emission sources that emit one or more of the listed pollutants. Quinone is included on this list.

CERCLA Reportable Quantities · 1 item

Persons in charge of vessels or facilities are required to notify the National Response Center (NRC) immediately, when there is a release of this designated hazardous substance, in an amount equal to or greater than its reportable quantity of 10 lb or 4.45 kg. The toll free telephone number of the NRC is (800) 424-8802; In the Washington metropolitan area (202) 426-2675. The rule for determining when notification is required is stated in 40 CFR 302.6 (section IV. D.3.b).

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 3 items

IN PIG PARA-QUINONE IS METABOLIZED TO P-BENZOSEMIQUINONE & QUINOL. /FROM TABLE/

Quinones (ie, 6,12-dione) have been shown to undergo oxidation-reduction cycles involving quinone, hydroquinone, and molecular oxygen, resulting in the formation of oxygen radicals and semiquinone radicals. /Quinones/

Paraoxonase (PON1) is a key enzyme in the metabolism of organophosphates. PON1 can inactivate some organophosphates through hydrolysis. PON1 hydrolyzes the active metabolites in several organophosphates insecticides as well as, nerve agents such as soman, sarin, and VX. The presence of PON1 polymorphisms causes there to be different enzyme levels and catalytic efficiency of this esterase, which in turn suggests that different individuals may be more susceptible to the toxic effect of OP exposure.

MeSH Pharmacological Classification · 1 item

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)

Absorption, Distribution and ExcretionQUINONE IS READILY ABSORBED FROM GASTROENTERIC TRACT & SC TISSUES. IT IS PARTIALLY EXCRETED UNCHANGED; BUT BULK IS ELIMINATED IN CONJUGATION WITH HEXURONIC, SULFURIC, & OTHER ACIDS.
Tissue LocationsBone Marrow
Metabolite PathwaysBeta Ureidopropionase Deficiency

Uses & manufacturing

Uses · 6 items

Quinone is used as a chemical intermediate, a polymerization inhibitor, an oxidizing agent, a photographic chemical, a tanning agent, and a chemical reagent.

Used in the production of hydroquinone, dyes, and fungicides; also used as an oxidizing agent and photographic chemical; [ACGIH]

Photographic Processing [Category: Other]

TANNING HIDES; MAKING GELATIN INSOL; STRENGTHENING ANIMAL FIBERS

FOR P-BENZOQUINONEDIOXIME, A RUBBER ACCELERATOR, FOR QUINHYDRONE USED IN PH ELECTRODES, FOR 2,3-DICHLORO-5,6-DICYANOBENZOQUINONE; CHEM INTERMEDIATE FOR DYES-EG, VAT YELLOW 5 (FORMER USE)

USED IN COSMETIC INDUSTRIES PRIMARILY BECAUSE OF ITS ABILITY TO TRANSFORM CERTAIN NITROGEN-CONTAINING CMPD INTO VARIETY OF COLORED SUBSTANCES

U.S. Imports(1977) 3.78X10+6 G (PRINCIPLE CUSTOMS DISTRICTS)
U.S. Production · 3 items

2023: 19,841 lb

(1977) AT LEAST 4.59X10+7 G

(1982) PROBABLY GREATER THAN 2.27X10+6 G

Industry UsesPolymerization promoter
Methods of Manufacturing · 3 items

QUINONE CAN BE PREPD ... BY THE REDUCTION OF HYDROQUINONE WITH BROMIC ACID.

OXIDATION OF ANILINE WITH MANGANESE DIOXIDE & SULFURIC ACID

/1,4-Benzoquinone is prepd/ by the oxidation of aniline with chromic acid, extraction with ether and distillation.

Formulations/Preparations · 2 items

PARA-QUINONE IS AVAILABLE IN USA AS TECHNICAL GRADE ... GRADE AVAILABLE IN JAPAN HAS PURITY OF OVER 99%.

/Available/ ... in assay 98% grades.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

Related reactions

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