benzene-1,2,3-triol

• ChemBase ID: 70563
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: c1(c(c(ccc1)O)O)O
• Canonical SMILES: Oc1c(O)cccc1O
• InChI: InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
• InChIKey: WQGWDDDVZFFDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,3-triol
• IUPAC Traditional name: pyrogallol
• Synonyms: Benzene-1,2,3-triol; Pyrogallol; Pyrogallol solution; Pyrogallol, ACS; Pyrogallic acid; 1,2,3-Trihydroxybenzene; 1,2,3-Benzenetriol; C.I. 76515; Fouramine Brown AP; PYROGALLOL, ACS; Pyrogallol; Pyrogallolum; 1,2,3-三羟基苯; 焦性没食子酸 溶液; 焦棓酚, ACS; 1,2,3-苯三酚; 邻苯三酚; 邻苯三酚红; 焦棓酸

Database IDs

• CAS Number: 87-66-1
• EC Number: 201-762-9
• MDL Number: MFCD00002192
• Beilstein Number: 907431
• Merck Index: 148000
• PubChem SID: 24855345; 162036278; 24898098; 24849868; 24888084
• PubChem CID: 1057
• CHEBI ID: 16164
• CHEMBL: 307145
• Chemspider ID: 13835557
• Unique Ingredient Identifier: 01Y4A2QXY0
• Wikipedia Title: Pyrogallol

CALCULATED PROPERTIES

• Acid pKa: 8.937265
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0623924
• LogD (pH = 7.4): 1.0502108
• Log P: 1.0625498
• Molar Refractivity: 32.0007 cm^3
• Polarizability: 12.182045 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 131°C; 131-133 °C; 131–134 °C; 131-135°C; 132-134 °C; 133-134 °C(lit.)
• Boiling Point: 309 °C (sublimes when slowly heated); 309 °C(lit.); 309°C; 309 °C; 309°C
• Density: 1.082 g/mL at 20 °C; 1.45; 1.45 g/cm^3; 1.453 at 4 °C (water = 1)
• Refractive Index: n20/D 1.387
• Vapor Pressure: 10 mm Hg at 167.7 °C, 20 mm Hg at 185 °C; 10 mmHg ( 167.7 °C)
• Vapor Density: 4.4 (vs air)

Safety Information

• Storage Condition: Room Temperature (15-30°C); Room Temperature (15-30°C), Store Under Nitrogen, Protect from light
• Storage Warning: Air & Light Sensitive; IRRITANT; Light Sensitive
• RTECS: UX2800000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-52/53-68; 20/21/22-68-52/53; R:20/21/22-36-40-52/53; R:20/21/22-40-52/53
• Safety Statements: 36/37-61; S:26-61-36/37; S:61-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H302-H312-H332-H341-H412; H302-H331-H341-H412; H341-H302-H312-H332-H412
• GHS Precautionary statements: P261-P273-P281-P311; P261-P280-P281-P302+P352-P405-P501A; P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ~99%; ≥98% (HPLC); ≥98.0%; ≥98.0% (HPLC); ≥99%; ≥99.0%; 95+%; 98%; 98+%; 99%
• Concentration: ~25% in H2O
• Grade: ACS; ACS reagent; analytical standard; JIS special grade; puriss.; purum; REAGENT; SAJ first grade
• Ignition Residue: ≤0.005%; ≤0.005% (as SO4); ≤0.05%
• Impurities: ≤0.5% water
• Cation Traces: Fe: ≤0.001%; heavy metals (as Pb): ≤0.0005%; heavy metals (as Pb): ≤5 ppm
• Antion Traces: chloride (Cl-): ≤0.001%; sulfate (SO42-): ≤0.005%; sulfate (SO42-): ≤20 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Quality: for the absorption of oxygen in gas analysis; meets analytical specification of Ph. Helv. 7
• Linear Formula: C6H3(OH)3
• Empirical Formula (Hill Notation): C6H6O3

DETAILS

MP Biomedicals - 02151993

Crystalline
Purity: ~99%
Reagent for antimony and bismuth.

MP Biomedicals - 05217202

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02152568

ACS Reagent Grade

MP Biomedicals - 02193569

Purity: 98%
Light sensitive

Sigma Aldrich - P0381

Quality
可能带有黑斑。

Sigma Aldrich - 254002

Application
Metal-complexing agent
Packaging
10, 50, 250 g in glass bottle