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87-66-1 molecular structure
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benzene-1,2,3-triol

ChemBase ID: 70563
Molecular Formular: C6H6O3
Molecular Mass: 126.11004
Monoisotopic Mass: 126.03169405
SMILES and InChIs

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

Cite this record

CBID:70563 http://www.chembase.cn/molecule-70563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.937265  H Acceptors
H Donor LogD (pH = 5.5) 1.0623924 
LogD (pH = 7.4) 1.0502108  Log P 1.0625498 
Molar Refractivity 32.0007 cm3 Polarizability 12.182045 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
131°C expand Show data source
131-133 °C expand Show data source
131–134 °C expand Show data source
131-135°C expand Show data source
132-134 °C expand Show data source
133-134 °C(lit.) expand Show data source
Boiling Point
309 °C (sublimes when slowly heated) expand Show data source
309 °C(lit.) expand Show data source
309°C expand Show data source
309 °C expand Show data source
309°C expand Show data source
Density
1.082 g/mL at 20 °C expand Show data source
1.45 expand Show data source
1.45 g/cm3 expand Show data source
1.453 at 4 °C (water = 1) expand Show data source
Refractive Index
n20/D 1.387 expand Show data source
Vapor Pressure
10 mm Hg at 167.7 °C, 20 mm Hg at 185 °C expand Show data source
10 mmHg ( 167.7 °C) expand Show data source
Vapor Density
4.4 (vs air) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Room Temperature (15-30°C), Store Under Nitrogen, Protect from light expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
IRRITANT expand Show data source
Light Sensitive expand Show data source
RTECS
UX2800000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-52/53-68 expand Show data source
20/21/22-68-52/53 expand Show data source
R:20/21/22-36-40-52/53 expand Show data source
R:20/21/22-40-52/53 expand Show data source
Safety Statements
36/37-61 expand Show data source
S:26-61-36/37 expand Show data source
S:61-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H302-H312-H332-H341-H412 expand Show data source
H302-H331-H341-H412 expand Show data source
H341-H302-H312-H332-H412 expand Show data source
GHS Precautionary statements
P261-P273-P281-P311 expand Show data source
P261-P280-P281-P302+P352-P405-P501A expand Show data source
P273-P280 expand Show data source
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 expand Show data source
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~99% expand Show data source
≥98% (HPLC) expand Show data source
≥98.0% expand Show data source
≥98.0% (HPLC) expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Concentration
~25% in H2O expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
analytical standard expand Show data source
JIS special grade expand Show data source
puriss. expand Show data source
purum expand Show data source
REAGENT expand Show data source
SAJ first grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.005% expand Show data source
≤0.005% (as SO4) expand Show data source
≤0.05% expand Show data source
Impurities
≤0.5% water expand Show data source
Cation Traces
Fe: ≤0.001% expand Show data source
heavy metals (as Pb): ≤0.0005% expand Show data source
heavy metals (as Pb): ≤5 ppm expand Show data source
Antion Traces
chloride (Cl-): ≤0.001% expand Show data source
sulfate (SO42-): ≤0.005% expand Show data source
sulfate (SO42-): ≤20 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Quality
for the absorption of oxygen in gas analysis expand Show data source
meets analytical specification of Ph. Helv. 7 expand Show data source
Linear Formula
C6H3(OH)3 expand Show data source
Empirical Formula (Hill Notation)
C6H6O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151993 external link
Crystalline
Purity: ~99%
Reagent for antimony and bismuth.
MP Biomedicals - 05217202 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02152568 external link
ACS Reagent Grade
MP Biomedicals - 02193569 external link
Purity: 98%
Light sensitive
Sigma Aldrich - P0381 external link
Quality
可能带有黑斑。
Sigma Aldrich - 254002 external link
Application
Metal-complexing agent
Packaging
10, 50, 250 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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