3D Mol Similar

Pyrogallol

Iupac Name：benzene-1,2,3-triol

CAS No.: 87-66-1

Molecular Weight：126.11004

Modify Date.: 2022-11-10 21:21

Introduction: Odorless white to gray solid. Sinks and mixes with water. View more+

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1. Names and Identifiers

1.1 Name: Pyrogallol
1.2 Synonyms: 1,2,3-Benzenetriol 1,2,3-Hydroxybenzene 1,2,3-Pyrogallol 1,2,3-Trihydroxybenzen 1,2,3-trihydroxy-benzen 1,2,3-trihydroxybenzen(czech) 1,2,3-Trihydroxybenzene 1,2,3-trihydroxybenzene(pyrogallol) 2,3-Dihydroxyphenol 2,6-Dihydroxyphenol Antioxidant PY Benzene, 1,2,3-trihydroxy- benzene-1,2,3-triol C.I. 76515 C.I. Oxidation Base 32 Fouramine Brown AP Fourrine 85 Fourrine PG Gallol NSC 5035 Pyrogallic acid Pyrogallol acid

1.3 CAS No.: 87-66-1

1.4 CID: 1057

1.5 EINECS(EC#): 201-762-9

1.6 Molecular Formula: C6H6O3 (isomer)

1.7 Inchi: InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

1.8 InChkey: WQGWDDDVZFFDIG-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=C(C(=C1)O)O)O

1.10 Isomers Smiles: C1=CC(=C(C(=C1)O)O)O

2. Properties

2.1 Density: 1.453

2.1 Melting point: 131-135℃

2.1 Boiling point: 309℃

2.1 Refractive index: n20/D 1.387

2.1 Flash Point: 164.4 °C

2.2 Precise Quality: 126.03200

2.2 PSA: 60.69000

2.2 logP: 0.80340

2.2 Solubility: water: soluble

2.3 VaporDensity: 4.4 (vs air)

2.4 Appearance: odorless white to gray solid

2.5 Storage: Air Sensitive. Light Sensitive. Ambient temperatures.

2.6 Carcinogenicity: Pyrogallol was not carcinogenicin mouse and rabbit chronic dermal studies. Mice weretreated twice weekly with pyrogallol in acetone (50%) onthe shaved flank for life. There was no increase in dermal orsystemic tumors. A similar study in rabbits alsorevealed no skin tumors, although positive controls showedan increase in tumors in both mice and rabbits.Pyrogallol was considered to be cocarcinogenic whenadministered dermally three times a week together withthe skin carcinogen benzo[a]pyrene for 440 days;pyrogallol administered alone caused no increase in skintumors. Pyrogallol Preparation Products And Raw materials Preparation Products

2.7 Chemical Properties: white crystalline solid

2.8 Color/Form: Powder

2.9 Contact Allergens: Pyrogallol belongs to the phenols group. It is an oldphotograph developer and a low sensitizer in hair dyes.

2.10 Decomposition: When heated to decomposition it emits acrid smoke and irritating fumes.

2.11 Heat of Combustion: 2.673 MJ/mol (638.9 kcal/mol)

2.12 Odor: Odorless

2.13 PH: 4-5 (50g/l, H2O, 20℃)

2.14 pKa: pK1:9.03(0);pK2:11.63(+1) (25°C)

2.15 Water Solubility: 400 g/L (25 oC)

2.16 Spectral Properties: INDEX OF REFRACTION: 1.492 (ALPHA), 1.712 (GAMMA); AXIAL ANGLE: SMALL
SADTLER REFERENCE NUMBER: 8766 (IR, PRISM); 8542 (IR, GRATING); MAX ABSORPTION (ALCOHOL): 266 NM (LOG E= 2.92); INDEX OF REFRACTION: 1.561 AT 134 DEG C/D
IR: 5764 (Coblentz Society Spectral Collection)
UV: 2278 (Sadtler Research Laboratories Spectral Collection)
NMR: 3225 (Sadtler Research Laboratories Spectral Collection)
MASS: 68 (Aldermaston, Eight Peak Index of Mass Spectra, UK)

2.17 Stability: Stability Stable, but decolourises in light. Combustible. Incompatible with strong oxidising agents, alkalies, metal oxides, ammonia, antipyrine, phenol, iodine, lime water, menthol, potassium permanganate, strong bases.

2.18 StorageTemp: Desiccate at RT

3. Use and Manufacturing

3.1 Definition: ChEBI: A benzenetriol carrying hydroxy groups at positions 1, 2 and 3.

3.2 General Description: Odorless white to gray solid. Sinks and mixes with water.

3.3 Usage: Pyrogallol is used in the manufacture of various dyes; in dyeing furs, hairs, and feathers; for staining leather; in engraving;as a developer in photography; and as an analytical reagent..

4. Safety and Handling

4.1 Symbol: GHS07;GHS08;

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R20/21/22;R52/53;R68

4.1 Safety Statements: S36/37;S61

4.1 Exposure Standards and Regulations: Certification of this color additive when used as a color additives is not necessary for the protection of the public health and therefore batches thereof are exempt from the requirements of section 706(c) of the Federal Food, Drug, and Cosmetic Act.

4.2 Packing Group: III

4.2 Fire Hazard: Pyrogallol is probably combustible.

4.3 Other Preventative Measures: VENTILATION CONTROL: BASIC...METHODS ARE LOCAL EXHAUST...& DILUTION OR GENERAL VENTILATION.
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.

4.4 Hazard Class: 6.1

4.4 Hazard Declaration: H302; H312; H332; H341; H412

4.4 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
A) Dissolve in a flammable solvent and burn in the furnace with afterburner. B) Soak in paper or other flammable materials and burn in the furnace with afterburner. Recommendable methods: Incineration & use as a boiler fuel. Peer review: Dissolve in light fuel oil. (Peer-review conclusions of an IRPTC expert consultation (May 1985))
1. Liquid acid may be injected at base of incinerator or after mixing with a flammable solvent. Afterburner is suggested for complete combustion. 2. A solid acid may be dissolved in a flammable solvent and burned as above. 3. Solid acid may be packaged in paper or other flammable material and burned in an incinerator.

4.5 RIDADR: UN 1814/2811

4.5 Fire Fighting Procedures: Combustible. Extinguish with water, dry chemicals, foam, or carbon dioxide.

4.6 Safety Profile: Human poison by ingestion and subcutaneous routes. An experimental poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. Experimental teratogenic and reproductive effects. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. 1 198 PPRSOO PYROSULFURYL CHLORIDE Readdy absorbed through the skin. Human systemic effects by ingestion: convulsions, dyspnea, gastrointestinal effects. A severe skin and eye irritant. Incompatible with alkalies, NH3, antipyrine, phenol, iron and lead salts, iodine, KMn04. When heated to decomposition it emits acrid smoke and irritating fumes. Used as a topical antibacterial agent, as an intermediate, hair dye component, and analytical reagent.

4.7 Formulations/Preparations: From Harshaw Chemical: pure crystal, pure powder, resublimed, technical grade

4.8 WGK Germany: 3

4.8 RTECS: UX2800000

4.8 Protective Equipment and Clothing: DUST /IS/ IRRITATING TO EYES, NOSE & THROAT. IF INHALED WILL CAUSE COUGHING & DIFFICULT BREATHING. SOLID /IS/ IRRITATING TO SKIN & EYES.

4.9 Reactivities and Incompatibilities: Incompatible with alkalies; NH3; antipyrine; phenol; iron and lead salts; iodine; and KMnO4.

4.10 Skin, Eye, and Respiratory Irritations: DUST /IS/ IRRITATING TO EYES, NOSE & THROAT. IF INHALED WILL CAUSE COUGHING & DIFFICULT BREATHING. SOLID /IS/ IRRITATING TO SKIN & EYES.

4.11 Safety: Hazard Codes:?Xn
Risk Statements: 20/21/22-52/53-68-40?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.?
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R68:Possible risk of irreversible effects.?
R40:Limited evidence of a carcinogenic effect.
Safety Statements: 22-24/25-61-36/37?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.?
S36/37:Wear suitable protective clothing and gloves.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: UX2800000
F: 8
HazardClass: 6.1
PackingGroup: III

4.12 Sensitive: Light Sensitive

4.13 Specification: ?Pyrogallol , its cas register number is 87-66-1. It also can be called 1,2,3-Benzenetriol ; 1,2,3-Trihydroxybenzene ; C.I. 76515 .It is a?odorless white to gray solid. It sinks and mixes with water. Its reactions turns gray on exposure to light or air.

4.14 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
bird - wild	LD50	oral	75mg/kg (75mg/kg)	?	Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
dog	LDLo	intravenous	80mg/kg (80mg/kg)	?	"Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 254, 1955.
dog	LDLo	oral	25mg/kg (25mg/kg)	?	"Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 254, 1955.
dog	LDLo	subcutaneous	300mg/kg (300mg/kg)	?	"Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 254, 1955.
frog	LDLo	subcutaneous	200mg/kg (200mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA	Revue Medicale de la Suisse Romande. Vol. 15, Pg. 561, 1895.
human	LDLo	oral	28mg/kg (28mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: OTHER CHANGES	"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 507, 1969.
man	LDLo	subcutaneous	120mg/kg (120mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Znetralbaltt fuer die Medizinischen Wissenschaften. Vol. 19, Pg. 545, 1881.
mouse	LD50	intraperitoneal	400mg/kg (400mg/kg)	?	National Technical Information Service. Vol. AD691-490,
mouse	LD50	oral	300mg/kg (300mg/kg)	?	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 38(8), Pg. 6, 1973.
mouse	LD50	subcutaneous	566mg/kg (566mg/kg)	?	Zeitschrift fuer die Gesamte Innere Medizin und Ihre Grenzgebiete. Vol. 2, Pg. 333, 1947.
rabbit	LD50	oral	1600mg/kg (1600mg/kg)	GASTROINTESTINAL: GASTRITIS LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA	American Journal of Veterinary Research. Vol. 23, Pg. 1264, 1962.
rabbit	LDLo	subcutaneous	1gm/kg (1000mg/kg)	?	"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
rat	LDLo	subcutaneous	650mg/kg (650mg/kg)	?	Journal of Agricultural and Food Chemistry. Vol. 17, Pg. 497, 1969.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Germ cell mutagenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled H341 Suspected of causing genetic defects H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in D2O

13C NMR : Predict

1H NMR : 90 MHz in D2O

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

7. Synthesis Route

87-66-1Total: 49 Synthesis Route

91-10-1 101 Suppliers

87-66-1 311 Suppliers

Literatures:
Fisons Limited Patent: US4172960 A1, 1979 ;
Yield: ~88%

71-43-2 200 Suppliers

2474-72-8 1 Suppliers

120-80-9 163 Suppliers

87-66-1 311 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 135, # 32 p. 11784 - 11786
Yield: null

71-43-2 200 Suppliers

110-16-7 327 Suppliers

123-31-9 435 Suppliers

106-51-4 117 Suppliers

87-66-1 311 Suppliers

Literatures:
Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences, , vol. 153, p. 448,459 Annales de Chimie (Cachan, France), , vol. <11> 7, p. 70,116 Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences, , vol. 175, p. 539,544, 545
Yield: null

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8. Precursor and Product

precursor:

552-16-9

602-92-6

2051-65-2

91-10-1

610-02-6

634-36-6

525-52-0

831-61-8

2280-44-6

149-91-7

67-47-0

71-43-2

133-99-3

2922-42-1

642-96-6

608-33-3

108-46-3

5858-14-0

108-95-2

3776-30-5

530-59-6

View all

product :

4090-62-4

17345-74-3

4274-29-7

6274-74-4

576-02-3

6274-77-7

5150-42-5

7499-99-2

6625-45-2

5858-14-0

6272-27-1

15258-70-5

5333-45-9

2107-77-9

7303-36-8

5146-12-3

610-02-6

525-52-0

1481-93-2

2876-17-7

842-01-3

27163-60-6

87997-28-2

569-77-7

17345-72-1

View all

9. Other Information

9.0 Usage: Pyrogallol is used in hair dying and suturing materials dying. It is used as a developing agent in black and white developers, as a metal-complexing agent and is involved in oxygen absorption in gas analysis. It exhibits antiseptic properties. Its alkaline solution is used to absorb oxygen from air, thereby it plays a vital role to calculate the amount of oxygen in air.

10. Computational chemical data

Molecular Weight: 126.11004g/mol
Molecular Formula: C₆H₆O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 126.031694049
Monoisotopic Mass: 126.031694049
Complexity: 84.3
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 60.7
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGiIgJJyKCERKAcAElwBUJmAeAYAQAAAAACAAAQAAAAAAQAACAAAAAAAAAAA==

11. Question & Answer

When air which contains the gases oxygen, nitrogen, carbon(iv) oxide, water vapour and rare gases is passed through alkaline pyrogallol and then over quicklime, the only gases left will be what? Dec 25 2021
Oxygen gets absorbed by alkaline pyrogallol. Both water vopour and carbon dioxide will get absorbed by quick lime forming calcium bicarbonate. CaO + H2O → Ca(OH)2 Ca(OH)2 + 2CO2 → Ca(HCO3)2 So the gases that are left are (1) nitrogen and (2) the rarer gases like argon, neon helium etc.
Why we make pyrogallol alkaline to absorb oxygen? [closed] Oct 19 2021
Because that makes them ⋯ − O X − " style="position: relative;" tabindex="0" id="MathJax-Element-4-Frame" class="MathJax" ? ? O X ? ? ? O X ? , which is even better for oxidation. See, this thing is just ready to give away two electrons and become the corresponding ...

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CAS 87-66-1 Pyrogallol