Related Searches: Pyrogallol

Pyrogallol(CAS No. 87-66-1)

Pyrogallol C6H6O3 (cas 87-66-1) Molecular Structure

87-66-1 Structure

Identification and Related Records

【Name】
Pyrogallol
【CAS Registry number】
87-66-1
【Synonyms】
1,2,3-Benzenetriol
1,2,3-Trihydroxybenzene
Pyrogallic acid~1,2,3-Trihydroxybenzene
Pyrogallol solution
1,2,3-Trihydroxybenene
Pyrogallic acid
【EINECS(EC#)】
201-762-9
【Molecular Formula】
C6H6O3 (Products with the same molecular formula)
【Molecular Weight】
126.11
【Inchi】
InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
【InChIKey】
WQGWDDDVZFFDIG-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C(C(=C1)O)O)O
【MOL File】
87-66-1.mol

Chemical and Physical Properties

【Appearance】
odorless white to gray solid
【Density】
1.453
【Melting Point】
131-135℃
【Boiling Point】
309℃
【Vapour】
10 mm Hg ( 167.7 °C)
【Refractive Index】
n20/D 1.387
【Flash Point】
164.4 °C
【Water】
400 g/L (25℃)
【Solubilities】
400 g/L (25 °C) in water
【Color/Form】
WHITE CRYSTALINE SOLID
ORTHORHOMBIC
LEAFLETS OR NEEDLES
【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.
【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)
【Computed Properties】
Molecular Weight:126.11004 [g/mol]
Molecular Formula:C6H6O3
XLogP3:0.5
H-Bond Donor:3
H-Bond Acceptor:3
Rotatable Bond Count:0
Tautomer Count:11
Exact Mass:126.031694
MonoIsotopic Mass:126.031694
Topological Polar Surface Area:60.7
Heavy Atom Count:9
Formal Charge:0
Complexity:84.3
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:3
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R20/21/22;R52/53;R68
【Safety Statements 】
S36/37;S61
【HazardClass】
6.1
【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

【PackingGroup 】
III
【Sensitive】
Light Sensitive
【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.
【Transport】
UN 1814/2811
【Fire Fighting Procedures】
Combustible. Extinguish with water, dry chemicals, foam, or carbon dioxide.
【Formulations/Preparations】
From Harshaw Chemical: pure crystal, pure powder, resublimed, technical grade
【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.
【Reactivities and Incompatibilities】
Incompatible with alkalies; NH3; antipyrine; phenol; iron and lead salts; iodine; and KMnO4.
【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.
【Protective Equipment and Clothing】
DUST /IS/ IRRITATING TO EYES, NOSE & THROAT. IF INHALED WILL CAUSE COUGHING & DIFFICULT BREATHING. SOLID /IS/ IRRITATING TO SKIN & EYES.
【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.

【Disposal Methods】
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.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

...FROM GALLIC ACID: MARSH, BRITISH PATENT 144,897 (1919); RINDERKNECHT, NIEMANN, J AM CHEM SOC 70, 2605 (1948); FROM P-TERT-BUTYLPHENOL: STEVENS, US PATENT 2,603,662 (1952 TO GULF). SYNTH FROM ALIPHATIC SOURCES: SHIPCHANDLER ET AL, J CHEM SOC PERKIN TRANS I (1975) 1400.
From gallic acid (decarboxylation); from cyclohexanone (alpha chlorination/hydration/dehydrochlorination)
Heating gallic acid with three times its weight of water in an autoclave
U.S. Imports

(1984) 7.50X10+7 g
U.S. Production

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1975) PROBABLY GREATER THAN 9.08X10+5 GRAMS

Biomedical Effects and Toxicity

【Pharmacological Action】
- Naturally occurring or synthetic substances that inhibit or retard the oxidation of a substance to which it is added. They counteract the harmful and damaging effects of oxidation in animal tissues.
【Biomedical Effects and Toxicity】
READILY ABSORBED VIA SKIN.
...READILY ABSORBED FROM GASTROENTERIC TRACT & FROM PARENTERAL SITES OF INJECTION. LITTLE IS ABSORBED THROUGH INTACT SKIN. ...READILY CONJUGATED WITH HEXURONIC, SULFURIC, OR OTHER ACIDS & EXCRETED WITHIN 24 HR VIA KIDNEYS. A FRACTION IS EXCRETED UNCHANGED.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
The rate constant for the vapor-phase reaction of pyrogallic acid with photochemically-produced hydroxyl radicals has been estimated as 200X10-12 cu cm/molecule-sec at 25 deg C(SRC) using a structure estimation method(1,SRC). Pyrogallic acid is not expected to undergo hydrolysis(SRC) or direct photolysis in the environment due to the lack of functional groups to hydrolyze and a lack of UV absorbance at > 290 nm, respectively(3).

Supplier Location

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