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Home> Encyclopedia >Pharmaceutical Intermediates>Agrochemicals>Organic Intermediate
Pyrogallol structure
Pyrogallol structure

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+
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:?HarmfulXn
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.

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

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==
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