Pyrogallol (1,2,3-Benzenetriol)

Pyrogallol (1,2,3-Benzenetriol)
Compound Structure:
Synonyms: pyrogallol; benzene-1,2,3-triol; 87-66-1; 1,2,3-trihydroxybenzene; pyrogallic acid
Compound ID: NMPC-1443
PubChem ID:

1057

Molecular Formula: C6H6O3
Canonical SMILES: C1=CC(=C(C(=C1)O)O)O
InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
About the compound:

Pyrogallol is an organic compound with the formula C6H3(OH)3. It is a water-soluble, white solid although samples are typically brownish because of its sensitivity toward oxygen.[3] It is one of three isomers of benzenetriols.

GHS Hazard Statements

H302: Harmful if swallowed [Warning Acute toxicity, oral]

H312: Harmful in contact with skin [Warning Acute toxicity, dermal]

H332: Harmful if inhaled [Warning Acute toxicity, inhalation]

H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]

H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

First Aid

Eyes: Remove contact lenses if present, then flush eyes with water or saline for 20-30 minutes. Do not apply any substances without a physician's guidance. Seek medical attention immediately after flushing, regardless of symptoms.

Skin: Immediately rinse affected skin with water and remove contaminated clothing. Cleanse the skin with soap and water. If symptoms like irritation or redness appear, contact a physician and prepare for hospital transport.

Inhalation: Exit the contaminated area and breathe fresh air. If symptoms such as wheezing or coughing occur, seek medical advice and be ready to go to the hospital. Use appropriate respiratory protection, ideally a Self-Contained Breathing Apparatus (SCBA).

Ingestion: Do not induce vomiting. If conscious and not convulsing, give water to dilute the chemical and contact medical services immediately. If the victim is unconscious or convulsing, ensure the airway is clear, position them appropriately, and seek immediate medical transport (NTP, 1992)

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina


Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

126.11 g/mol

XLogP3

0.5

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

3

Rotatable Bond Count

0

Exact Mass

126.031694049 g/mol

Monoisotopic Mass

126.031694049 g/mol

Topological Polar Surface Area

60.7Ų

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

Compound Is Canonicalized

Yes

Physical Description

WHITE SOLID IN VARIOUS FORMS. TURNS GREY ON EXPOSURE TO LIGHT AND AIR.

Boiling Point

309 °C

Melting Point

133 °C

Density

1.453 g/cu cm at 4 °C

Solubility 

1 g dissolves in 1.7 mL water, 1.3 mL alcohol, 1.6 mL ether; slightly sol in benzene, chloroform, carbon disulfide

Vapor Pressure

0.000479 [mmHg]

Source: PubChem

Source Species: Deinbollia pinnata
Ximenia americana
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