[ CAS No. 533-73-3 ]

Name: 533-73-3|Benzene-1,2,4-triol|95%
Brand: Ambeed
SKU: A118069
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{[proInfo.proName]} (Synonyms:1,2,4-Trihydroxybenzene) ,{[proInfo.pro_purity]}

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Quality Control of [ 533-73-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 533-73-3 ]

Product Details of [ 533-73-3 ]

CAS No. :	533-73-3	MDL No. :
Formula :	-	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGNQRNBDZQJCCN-UHFFFAOYSA-N
M.W :	-	Pubchem ID :	10787
Synonyms :	1,2,4-Trihydroxybenzene

Calculated chemistry of [ 533-73-3 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.51
TPSA :	60.69 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.53 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	0.906 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	29.6 mg/ml ; 0.234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Safety of [ 533-73-3 ]

Signal Word:		Class:
Precautionary Statements:		UN#:
Hazard Statements:		Packing Group:

Application In Synthesis of [ 533-73-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 533-73-3 ]
Downstream synthetic route of [ 533-73-3 ]

[ 533-73-3 ] Synthesis Path-Upstream 1~6

1
[ 723-46-6 ]
[ 1072-67-9 ]
[ 98-10-2 ]
[ 533-73-3 ]
[ 547-44-4 ]
[ 20759-40-4 ]
[ 141233-20-7 ]
[ 29699-89-6 ]
[ 108-95-2 ]

Reference： [1] Journal of Photochemistry and Photobiology A: Chemistry, 2018, vol. 364, p. 686 - 695

2
[ 533-73-3 ]
[ 141-97-9 ]
[ 529-84-0 ]

Reference： [1] Chemistry - A European Journal, 2012, vol. 18, # 32, p. 9901 - 9910
[2] Collection of Czechoslovak Chemical Communications, 2012, vol. 77, # 5, p. 370 - 378
[3] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2009, vol. 48, # 1, p. 120 - 123
[4] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1992, vol. 31, # 9, p. 628
[5] Journal of the Chemical Society, 1935, p. 1031
[6] Journal of the Indian Chemical Society, 1987, vol. 64, # 12, p. 745 - 752

3
[ 674-82-8 ]
[ 533-73-3 ]
[ 529-84-0 ]

Reference： [1] Zhurnal Obshchei Khimii, 1955, vol. 25, p. 815,819; engl. Ausg. S. 781, 785

4
[ 533-73-3 ]
[ 1948-33-0 ]

Reference： [1] Patent: WO2012/75053, 2012, A2,

5
[ 533-73-3 ]
[ 108-24-7 ]
[ 64-19-7 ]
[ 1818-27-5 ]

Reference： [1] Journal of the Chemical Society, 1933, p. 1073,1075

6
[ 533-73-3 ]
[ 75-05-8 ]
[ 1818-27-5 ]

Reference： [1] Journal of the Chemical Society, 1933, p. 1073,1075
[2] Journal of the Chemical Society, 1934, p. 1625,1628
[3] Journal fuer Praktische Chemie (Leipzig), 1933, vol. <2> 136, p. 205,209

[ 533-73-3 ] Synthesis Path-Downstream 1~69

1
[ 674-82-8 ]
[ 533-73-3 ]
[ 529-84-0 ]

Reference： [1]Zhurnal Obshchei Khimii,1955,vol. 25,p. 815,819; engl. Ausg. S. 781, 785

2
[ 533-73-3 ]
[ 123-31-9 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;palladium on activated charcoal;	Example 2 - Generation of Hydro quinone [00334] Lignin is converted into hydroquinone by first contacting lignin with molecular oxygen and laccase, followed by H2/H20 to generate <strong>[533-73-3]1,2,4-trihydroxybenzene</strong>. Next, the <strong>[533-73-3]1,2,4-trihydroxybenzene</strong> is optionally isolated from the lignin. Then, the 1,2,4- trihydroxybenzene is subjected to hydro geno lysis conditions. <strong>[533-73-3]1,2,4-trihydroxybenzene</strong> is treated with hydrogen and a metal catalyst (Pd/C) to generate hydroquinone.

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 5926 - 5927
[2]Monatshefte fur Chemie,1883,vol. 4,p. 176
Monatshefte fuer Chemie,1884,vol. 5,p. 589
[3]Patent: WO2012/75053,2012,A2 .Location in patent: Page/Page column 77

3
[ 613-03-6 ]
[ 533-73-3 ]

Yield	Reaction Conditions	Operation in experiment
98%	With hydrogenchloride; water; In methanol; for 7h;Reflux;	In an illustrative reaction, 670 g of 1,2,4-triacetoxybenzene (2.656 mol, 1 equivalent) was combined with 2.5 L of methanol, 1.5 L of deionized water, and 22 mL of 12 N hydrochloric acid (0.264 mol, 0.1 equivalents). The reaction mixture was then heated at reflux for 7 hours and cooled to room temperature over 14 hours. The reaction mixture was taken to dryness under reduced pressure to provide brown solids. 2 L of ethyl acetate was then added to the brown solids, which were then dissolved with heating. 200 g of solid NaHCO3 and 20 g of activated charcoal were then added. After heating to boiling for 30 minutes, the ethyl acetate solution was then allowed to partially cool. When the temperature reached approximately 45 C., the solids were removed by filtration and washed with an additional 400 mL of ethyl acetate. The filtrate was taken to dryness under reduced pressure to provide the product as a pale orange solid. After drying under vacuum, 314 g of product was collected (98%). FIG. 4 shows an illustrative 1H NMR spectrum in DMSO-d6 of 1,2,4-trihydroxybenzene synthesized by acidic hydrolysis of 1,2,4-triacetoxybenzene. Additional purification was realized through recrystallization from ethyl acetate in some instances.

Reference： [1]Patent: US2018/105544,2018,A1 .Location in patent: Paragraph 0095
[2]Journal of the Chemical Society,1934,p. 1625,1628
[3]Patent: US2118141,1936,
[4]Biochemical Journal,1939,vol. 33,p. 1452,1454
[5]Tetrahedron,1994,vol. 50,p. 6377 - 6386
[6]European Journal of Organic Chemistry,2008,p. 3544 - 3551

4
[ 533-73-3 ]
[ 108-24-7 ]
[ 64-19-7 ]
[ 1818-27-5 ]

Reference： [1]Journal of the Chemical Society,1933,p. 1073,1075

5
[ 533-73-3 ]
[ 141-97-9 ]
[ 529-84-0 ]

Reference： [1]Chemistry - A European Journal,2012,vol. 18,p. 9901 - 9910
[2]Collection of Czechoslovak Chemical Communications,2012,vol. 77,p. 370 - 378
[3]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2009,vol. 48,p. 120 - 123
[4]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1992,vol. 31,p. 628
[5]Journal of the Chemical Society,1935,p. 1031
[6]Journal of the Indian Chemical Society,1987,vol. 64,p. 745 - 752

6
[ 533-73-3 ]
[ 77-78-1 ]
[ 135-77-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 4380 - 4384
[2]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 2397 - 2400
[3]Justus Liebigs Annalen der Chemie,1935,vol. 515,p. 23,28

7
[ 533-73-3 ]
[ 75-05-8 ]
[ 1818-27-5 ]

Reference： [1]Journal of the Chemical Society,1933,p. 1073,1075

8
[ 95-01-2 ]
[ 533-73-3 ]

Reference： [1]Green Chemistry,2015,vol. 17,p. 4533 - 4536
[2]American Chemical Journal,1909,vol. 42,p. 495

9
[ 533-73-3 ]
[ 157887-61-1 ]

Reference： [1]Tetrahedron,1994,vol. 50,p. 6377 - 6386
[2]Chemistry of Natural Compounds,1994,vol. 30,p. 180 - 185
Khimiya Prirodnykh Soedinenii,1994,p. 197 - 203

10
[ 106-48-9 ]
[ 2138-22-9 ]
[ 2474-72-8 ]
[ 533-73-3 ]
[ 123-31-9 ]
[ 106-51-4 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1990,p. 1596 - 1597

11
[ 533-73-3 ]
[ 104-47-2 ]
5-[1-Imino-2-(4-methoxy-phenyl)-ethyl]-benzene-1,2,4-triol; hydrochloride [ No CAS ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1988,vol. 27,p. 622 - 624
[2]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 7408 - 7425
[3]Chemical Biology and Drug Design,2015,vol. 86,p. 894 - 901

12
[ 533-73-3 ]
[ 4439-02-5 ]
5-(2-Benzo[1,3]dioxol-5-yl-1-imino-ethyl)-benzene-1,2,4-triol; hydrochloride [ No CAS ]

13
[ 513-35-9 ]
[ 533-73-3 ]
2,2,3-trimethyl-2,3-dihydrobenzofuran-4,7-dione [ No CAS ]

Reference： [1]Chemistry Letters,1996,p. 451 - 452
[2]Bulletin of the Chemical Society of Japan,1998,vol. 71,p. 1691 - 1697

14
[ 760-21-4 ]
[ 533-73-3 ]
2,2-diethyl-2,3-dihydrobenzofuran-4,7-dione [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1998,vol. 71,p. 1691 - 1697

15
[ 108-46-3 ]
[ 533-73-3 ]
[ 698-31-7 ]
[ 3163-07-3 ]
[ 87-66-1 ]

Reference： [1]Toxicological and Environmental Chemistry,1994,vol. 42,p. 165 - 173

16
[ 533-73-3 ]
[ 119290-91-4 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 8525 - 8536

17
[ 334-48-5 ]
[ 533-73-3 ]
3,4-dihydroxyphenyl n-decanoate [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 573 - 580
[2]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 347 - 350

18
[ 5292-43-3 ]
[ 533-73-3 ]
(2,5-bis-<i>tert</i>-butoxycarbonylmethoxy-phenoxy)-acetic acid <i>tert</i>-butyl ester [ No CAS ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5769 - 5776

19
[ 533-73-3 ]
[ 96-32-2 ]
[ 740809-00-1 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5769 - 5776

20
[ 615-67-8 ]
[ 533-73-3 ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 8304 - 8306

21
[ 78963-40-3 ]
[ 533-73-3 ]

Yield	Reaction Conditions	Operation in experiment
95%Chromat.	In water; at 170℃; for 2h;Inert atmosphere; Autoclave;Product distribution / selectivity;	Example A80.1 g of DOI was dissolved in 9.9 g of water, and stirred at 170 degrees centigrade for 2 hours in an autoclave. After completion of the reaction, the total amount of the reaction solution was recovered while it was diluted with the above-mentioned HPLC eluent, and the total amount was adjusted to be 20.0 g. 4 g of the diluted reaction solution and 0.01 g of 3,4-dihydroxybenzoic acid used as an internal standard were weighed, and the total amount was made up to 20 ml to give an analytical solution. The DOI conversion rate was 100%, the yield of (4S,5R,6S)-4,5,6-trihydroxy-2-cyclohexene-1-one was 3%, and the yield of 1,2,4-trihydroxybenzene was 95%.

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 5926 - 5927
[2]Patent: US2012/46498,2012,A1 .Location in patent: Page/Page column 12-13

22
[ 533-73-3 ]
[ 3623-15-2 ]
6,7-dihydroxy-2-phenylbenzopyrylium hexafluorophosphate [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2007,p. 2438 - 2448

23
[ 533-73-3 ]
[ 77-76-9 ]
[ 73447-99-1 ]

Yield	Reaction Conditions	Operation in experiment
28.9%		To an eggplant type flask (50 mL), <strong>[533-73-3]1,2,4-trihydroxybenzene</strong> (630.6 mg, 5.0 mmol, 1.0 equivalent), 2,2-dimethoxypropane (781 mg, 7.5 mmol, 1.5 equivalents), p-toluenesulfonic acid (approximately 1 mg), and toluene (40 mL) were added. The mixture was distilled at 130§C for 1.5 hours by azeotropic distillation, but the starting materials still remained. The heating was stopped and the mixture was cooled to room temperature. A drop of a 28% sodium methylate in methanol solution was added to neutralize the mixture. The solvent was removed under a reduced pressure. The resulting residue (831.5mg) was purified by silica gel chromatography [2.5(diameter)*4 cm, 10 g; n-hexane:ethyl acetate (4:1); 160+40 mL] to obtain 5-hydroxy-2,2-dimethyl-1,3-benzodioxol (240.9 mg, yield = 28.9%) as light brown oil, and further a by-product (45.9 mg). TLC: Rf = 0.47 (n-hexane/ethyl acetate = 2:1) 1H-NMR (CDCl3, delta ppm): 1.65 (s, 6H,, Me2), 6.20 (dd, J=8.30, 2.45Hz, 1H), 6.35 (d, J=2.45Hz, 1H), 6.55 (d, J=8.30Hz, 1H) IR (KBr cm-1): 3396, 3004, 1626, 1498, 1382, 1224, 1160, 1118, 1074, 980, 948, 836, 788, 764, 610, 424, 884

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 5161 - 5166
[2]Advanced synthesis and catalysis,2020
[3]Patent: EP1357118,2003,A1 .Location in patent: Page/Page column 19

24
[ 533-73-3 ]
[ 89-86-1 ]

Yield	Reaction Conditions	Operation in experiment
	With trifluoroacetic acid; trifluoroacetic anhydride; In acetone;	2,4-dihydroxyphenol is stirred in trifluoroacetic acid, and this mixture is treated with acetone and trifluoroacetic anhydride. After stirring until completion, the mixture is partitioned between neutral buffer and ethyl acetate.

Reference： [1]Patent: US2004/6104,2004,A1 .Location in patent: Page/Page column 23

25
[ 150-46-9 ]
[ 533-73-3 ]
[ 100-39-0 ]
4-benzyloxycatechol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%	In N-methyl-acetamide; ethyl acetate;	EXAMPLE 17 1-(benzyloxy)-3,4-dihydroxy benzene 1.37 g of 1,2,4-trihydroxy benzene and 30 ml of anhydrous dimethylformamide were mixed together under an inert gas atmosphere and then 0.984 g of sodium hydride in suspension at 53% in oil was added at 15-20 C. The mixture was stirred for one hour and 1.906 ml of triethyl borate were added. The mixture was stirred for one hour, and 1.29 ml of benzyl bromide in solution in 20 ml of dimethylformamide were added over 2 hours. The mixture was stirred for 16 hours at ambient temperature and then was poured into a water-ice-N hydrochloric acid mixture. Extraction took place with ethyl acetate followed by evaporation to dryness. The residue was washed with petroleum ether, and chromatographed on silica eluding with a cyclohexane-ethyl acetate (6-4) mixture to obtain 1.36 g of the crystallized expected product (Yield: 58%).

Reference： [1]Patent: US5198571,1993,A

26
[ 877-10-1 ]
[ 533-73-3 ]
[ 78-39-7 ]
2-Ethoxy-5-hydroxy-2-methyl-1,3-dioxolane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%		REFERENTIAL EXAMPLE 15 2-Ethoxy-5-hydroxy-2-methyl-1,3-dioxolane (a precursor of compound No. 138) A solution composed of 5.0 g of <strong>[533-73-3]1,2,4-trihydroxybenzene</strong>, 9.7 g of triethyl orthoacetate and 50 ml of toluene-carbon tetrachloride (1:1) was refluxed for 1.5 hours. The solvent was evaporated, and the residue was purified by column chromatography to give 6.7 g (yield 86%) of the desired product as pale brown crystals having a melting point of 86 to 87 C.

Reference： [1]Patent: US4838924,1989,A

27
[ 2947-61-7 ]
[ 533-73-3 ]
[ 116718-40-2 ]

Yield	Reaction Conditions	Operation in experiment
	zinc(II) chloride; In diethyl ether;	EXAMPLE 1 <strong>[533-73-3]1,2,4-Trihydroxybenzene</strong> (40.3 g) is suspended in dry diethylether (250 ml) containing dry ZnCl2 (38.2 g) and 4-methylphenylacetonitrile (49.8 g). The suspension is then exposed for 6 h at 0 to a gentle stream of dry HCl, te gas bubbling through the suspension under continuous stirring. Then the reaction mixture is kept for 50 h at 4 and thereafter the supernatant is decanted from heavy oil which is separated. The oil is washed twice with diethylether, then with water (1 l), and conc. HCl (20 ml) are added and the mixture is boiled for 1 h under reflux. After cooling to room temperature, the mixture is extracted with diethylether (3250 ml). The combined ether solutions are extracted with NaOH 2N solutions (3100 ml). The alkali extract is acidified with conc. HCl and the mixture cooled on ice. The crude product is filtered off and recrystallized from methanol/water. The product is dried in vacuo to constant weight to yield 2,4,5-trihydroxyphenyl-4'-methylbenzylketone, m.p. 173.

Reference： [1]Patent: US4814346,1989,A

28
[ 14191-95-8 ]
[ 533-73-3 ]
C₁₄H₁₃NO₄*ClH [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 7408 - 7425
[2]Journal of Medicinal Chemistry,2009,vol. 52,p. 6835 - 6850
[3]Chemical Biology and Drug Design,2015,vol. 86,p. 894 - 901

29
dichloro(hydrotris(3,5-dimethyl-1-pyrazolyl)borato)oxomolybdenum [ No CAS ]
[ 533-73-3 ]
(hydrotris(3,5-dimethyl-1-pyrazolyl)borato)oxomolybdenum(V)(O₂C₆H₃-4-OH) [ No CAS ]

Reference： [1]Inorganic Chemistry,1990,vol. 29,p. 3182 - 3187

30
[ 939-56-0 ]
[ 533-73-3 ]
[ 1068580-93-7 ]

Yield	Reaction Conditions	Operation in experiment
		24.39 g benzoxy acetonitrile (Compound 2) and 0.15 mol <strong>[533-73-3]1,2,4-trihydroxybenzene</strong> were added to 160 ml dry ether cooled in an ice water bath. 8.0 g dry ZnCl2 was added to the mixture. The mixture was then stirred while adding HCl gas for 2 hr. After yellowish green precipitates were formed, the container was sealed and frozen for 48 hr. Then ether was discarded from the container and 600 ml 50% ethanol was added to the mixture. The reaction mixture was refluxed for 10 hr. Afterwards 140 ml ethanol was distilled from the reaction mixture under vacuum. The mixture was then cooled until yellow precipitates were formed (Compound 11).

Reference： [1]Patent: US2008/261898,2008,A1 .Location in patent: Page/Page column 4; 18; 19; Sheet 3/25; 4/25

31
[ 487-89-8 ]
[ 533-73-3 ]
[ 106-95-6 ]
[ 1043872-01-0 ]

Reference： [1]European Journal of Organic Chemistry,2008,p. 2801 - 2807

32
[ 533-73-3 ]
[ 107-30-2 ]
[ 156862-15-6 ]

Reference： [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 8821 - 8831
[2]European Journal of Organic Chemistry,2008,p. 3544 - 3551

33
[ 14191-95-8 ]
[ 533-73-3 ]
[ 76095-37-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 4360 - 4366
[2]Journal of Agricultural and Food Chemistry,2010,vol. 58,p. 10027 - 10032

34
[ 533-73-3 ]
[ 104-47-2 ]
[ 76095-38-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 4360 - 4366
[2]Journal of Agricultural and Food Chemistry,2010,vol. 58,p. 10027 - 10032

35
[ 533-73-3 ]
[ 2746-25-0 ]
[ 1229578-67-9 ]

Reference： [1]Tetrahedron Letters,2010,vol. 51,p. 2883 - 2887
[2]European Journal of Organic Chemistry,2013,p. 1356 - 1366

36
[ 106-48-9 ]
[ 617-48-1 ]
[ 2138-22-9 ]
[ 2474-72-8 ]
[ 533-73-3 ]
[ 55815-15-1 ]
[ 123-31-9 ]
[ 106-51-4 ]

Reference： [1]Journal of the American Chemical Society,2011,vol. 133,p. 1016 - 1032

37
[ 533-73-3 ]
[ 122941-10-0 ]

Yield	Reaction Conditions	Operation in experiment
100%Chromat.	With hydrogen; sodium hydroxide;Ni/Al2O3; at 50℃; under 1725.17 Torr; for 14h;Inert atmosphere; Autoclave;Product distribution / selectivity;	Example B5; An operation was carried out in the same manner as in Example B1, except that the reaction temperature was changed to 50 degrees centigrade and the reaction time was changed to 14 hours.

Reference： [1]Patent: US2012/46498,2012,A1 .Location in patent: Page/Page column 15

38
[ 1190844-34-8 ]
[ 533-73-3 ]

Yield	Reaction Conditions	Operation in experiment
93%	In water; at 170℃; for 2h;Inert atmosphere;	Example A11.0 g of (4S,5R,6S)-4,5,6-trihydroxy-2-cyclohexene-1-one was dissolved in 9.0 g of water, and stirred at 170 degrees centigrade for 2 hours. After completion of the reaction, the reaction solution was concentrated by removing water under reduced pressure. The residue was purified on silica gel column (hexane/ethyl acetate), to give 0.81 g (yield: 93%) of THB. 1H-NMR data and 13C-NMR data of THB are as follows.1H-NMR (D2O; 500 MHz) data (delta ppm);6.52 (d, 1H, J=8.7 Hz), 6.23 (d, 1H, J=2.7 Hz), 6.08 (dd, J=2.7, 8.7 Hz)13C-NMR (D2O; 125 MHz) data (delta ppm);6150.04, 145.44, 137.91, 114.57, 107.46, 104.51

Reference： [1]Patent: US2012/46498,2012,A1 .Location in patent: Page/Page column 12

39
[ 9005-53-2 ]
[ 533-73-3 ]

Yield	Reaction Conditions	Operation in experiment
		Example 1 - Generation of 1.2.4-Trihydroxybenzene [00333] Lignin is converted to 1,2,4-trihydroxybenzene by contacting lignin with molecular oxygen and laccase. In alternative instances, the metal catalyst NaN02/H+ can be used. Then the mixture of aromatic compounds is subjected to reductive conditions and decarboxylation, decarbonylation and/or demethylation conditions (e.g., H2/H20).

Reference： [1]Patent: WO2012/75053,2012,A2 .Location in patent: Page/Page column 77

40
[ 533-73-3 ]
[ 1655-07-8 ]
2,3-dihydroxy-7,8,9,10-tetrahydro-6H-benzo[c]-chromen-6-one [ No CAS ]

Reference： [1]Collection of Czechoslovak Chemical Communications,2012,vol. 77,p. 370 - 378

41
[ 108-95-2 ]
[ 64-18-6 ]
[ 1119-72-8 ]
[ 533-73-3 ]
[ 144-62-7 ]
[ 120-80-9 ]
[ 64-19-7 ]
[ 123-31-9 ]
[ 106-51-4 ]

Reference： [1]Asian Journal of Chemistry,2014,vol. 26,p. 853 - 859

42
[ 533-73-3 ]
[Si(1,10-phenanthroline)₂I₂]I₂ [ No CAS ]
C₃₀H₂₀N₄O₃Si⁽²⁺⁾*2F₆P^(1-) [ No CAS ]

Reference： [1]European Journal of Inorganic Chemistry,2014,p. 2924 - 2933
[2]European Journal of Inorganic Chemistry,2014,vol. 2014,p. 2924 - 2933

43
[ 533-73-3 ]
[Si(2,2′-bipyridine)₂I₂]I₂ [ No CAS ]
C₂₆H₂₀N₄O₃Si⁽²⁺⁾*2F₆P^(1-) [ No CAS ]

Reference： [1]European Journal of Inorganic Chemistry,2014,p. 2924 - 2933
[2]European Journal of Inorganic Chemistry,2014,vol. 2014,p. 2924 - 2933

44
[ 533-73-3 ]
[ 1610473-86-3 ]

Reference： [1]Russian Journal of General Chemistry,2014,vol. 84,p. 966 - 968
Zh. Obshch. Khim.,2014,vol. 84,p. 874 - 876,3
[2]Phosphorus, Sulfur and Silicon and the Related Elements,2015,vol. 190,p. 772 - 777
[3]Russian Chemical Bulletin,2015,vol. 64,p. 2160 - 2166
Izv. Akad. Nauk, Ser. Khim.,2015,p. 2160 - 2166,7

45
[ 98-00-0 ]
[ 533-73-3 ]
5-(furan-2-ylmethyl)benzene-1,2,4-triol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; In water; at 100℃; for 0.166667h;	General procedure: A binary solution of catechol, 3-methylcatechol, 4-methylcatechol, resorcinol, pyrogallol, or hydroxyhydroquinone (2.0 mmol each), respectively, and furfuryl alcohol (2-10 mmol), furan-2-aldehyde (10-20 mmol), or 5-(hydroxymethyl)furan-2-aldehyde (10 mmol), respectively, in aqueous acetic acid (15 ml, 1% in water) was thermally treated in a Pyrex glass vial (60 ml) at 100 C for the times given in Table 1. After cooling, the reaction mixtures were diluted with methanol (10 ml) and separated by means of gradient flash chromatography using a Buechi sepacore system (Flawil, Switzerland) equipped with a 150 x 40 mm i.d. column filled a slurry of RP-18 material (LiChroprep, 25-40 lm, Merck KGaA Darmstadt, Germany). Monitoring the effluent at 220 nm, chromatography was performed at a flow rate of 40 ml/min, starting with a mixture (100/0, v/v) of aqueous formic acid (0.1% in water; solvent A) and methanol (solvent B) for 8 min, then increasing B to 80% within 34 min, followed by an increase of B to 100% within 2 min, and finally, maintaining B at 100% for 10 min. Using an automated fraction collector, crude fractions showing UV absorbance were collected individually, freed from organic solvents in vacuum and then further purifiedby means of preparative RP-HPLC using a 250 x 21.2 mm i.d., 5 lm, Microsorb 100-5 C18 column (Varian, Darmstadt, Germany). Monitoring the effluent at 220 and 280 nm, chromatography was performed at a flow rate of 18 ml/min with a mixture (25/75, v/v) of aqueous formic acid (0.1% in water; solvent A) and methanol (solvent B) for 5 min, increasing the methanol content to 60% within 20 min, then to 100% within 5 min, and finally, maintaining solvent B at 100% for 5 min. After separation of the solvent in vacuum, the residue was suspended in water (10 ml), freeze-dried twice, then analysed by means of LC-MS/MS and 1D/2D NMR experiments.

Reference： [1]Food Chemistry,2011,vol. 126,p. 441 - 449

46
[ 533-73-3 ]
[ 491-05-4 ]
C₁₆H₂₀O₃ [ No CAS ]

Reference： [1]Chemical Communications,2015,vol. 51,p. 2871 - 2873

47
[ 100-02-7 ]
[ 3316-09-4 ]
[ 533-73-3 ]
[ 106-51-4 ]

Reference： [1]RSC Advances,2015,vol. 5,p. 27043 - 27051

48
[ 12093-10-6 ]
[ 533-73-3 ]
[ 106-95-6 ]
5-(1-ferrocenylbut-3-en-1-yl)benzene-1,2,4-triol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45%	With indium; In tetrahydrofuran; water; at 20℃; for 3h;Sonication;	General procedure: Ferrocenecarboxaldehyde 1 (214 mg 1 mmol), allylbromide (242 mg, 2 mmol), a nucleophile (1 mmol) and indium powder (172 mg, 1.5 mmol) were dissolved in THF/ H2O (12 mL). Ultrasonic irradiation (cup horn: 19.9 kHz, 75 W) was then applied to the reaction mixture for 3 h at room temperature. The crude products were filtered off in order to eliminate the unreacted Indium and then were purified using Combi-Flash Chromatography on silica (Hexane:EtOAc gradient from 0% to 100% of EtOAc).

Reference： [1]Ultrasonics Sonochemistry,2015,vol. 27,p. 30 - 36

49
[ 533-73-3 ]
[ 4687-37-0 ]
[ 23982-45-8 ]

Yield	Reaction Conditions	Operation in experiment
48%	With trifluoroacetic acid; for 6h;Reflux;	General procedure: Using a typical procedure for cyclization reaction, a mixture of phenols (2e-g) (47 mmol), ethyl-3,4-dimethoxybenzoylacetate (3d) (47 mmol), and CF3COOH (15 mL) was refluxed for 6 h, cooled, collected by filtration, and washed with water, and solvent was evaporated under vacuum.

Reference： [1]Research on Chemical Intermediates,2016,vol. 42,p. 6061 - 6077

50
[ 533-73-3 ]
[ 4687-37-0 ]
[ 24258-32-0 ]

Reference： [1]Research on Chemical Intermediates,2016,vol. 42,p. 6061 - 6077

51
[ 533-73-3 ]
[ 124414-01-3 ]
4′-[(tert-butyldimethylsilyl)oxy]spiro[benzo[d][1,3]dioxole-2,1′-cyclohexan]-5-ol [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2016,vol. 2016,p. 4476 - 4486

52
[ 533-73-3 ]
[ 122-51-0 ]
[ 35094-87-2 ]

Yield	Reaction Conditions	Operation in experiment
52%	With aluminum (III) chloride; In benzene; at 0 - 20℃; for 1h;	To a stirred solution ofbenzene-1,2,4-triol (9) (0.9 g,7.137 mmol) and triethyl orthoformate (5.64 mL, 33.9 mmol) in benzene (25.00 mL) at0 oC was added anhyd.AlCl3 (1.428g, 10.707 mmol) portion wise. Thereaction was then warmed to room temperature and stirred for 1 h. Aftercompletion of the reaction, AlCl3 was quenched with the dropwise addition of 3N HCl,extracted with Et2O (2 x 45 mL) and then EtOAc (2 x 45 mL). The combined organic layer waswashed with brine (2 x 70 mL), dried over anhyd. Na2SO4 and concentratedin vacuo. The crude was purified bycolumn chromatography (CH2Cl2/MeOH=10/1) to afford the pure product 10 (0.57 g, 52 %) as yellow solid.Rf = 0.40 (CH2Cl2/MeOH=10/1); mp227-229 oC.1H NMR (300 MHz, CD3OD) delta 9.62 (1H, s),6.94 (1H, s), 6.29 (1H, s); 13C NMR (75 MHz,CD3OD) delta 193.5, 158.0, 155.4, 139.2, 116.8, 113.7, 102.5.
52%	With aluminum (III) chloride; In benzene; at 20℃; for 1h;	Benzene-l, 2,4-triol (Compound 9) (0.9 g, 7.137 mmol) And triethylorthoformate (5.64 mL, 33.9 mmol) were dissolved in benzene (25.00 mL). To the stirred solution was added anhydrous AlCl3 (1.428 g, 10.707 mmol) Were added in a constant ratio manner. The reaction temperature was raised to room temperature and stirred for one hour. After completion of the reaction, AlCl3 was added dropwise 3NHCl to cool , Extracted with Et2O (2 x 45 mL) then extracted with EtOAc (2 x 45 mL). The mixed organic solvent layer was washed with brine (2 x 70 ML), dried over anhydrous Na2SO4 and concentrated in vacuo. The crude compound was purified by column chromatography (CH2CI2 / MeOH = 10/1) to obtain pure compound 10 (0.57 g, 52%) as a yellow solid

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 1521 - 1524
[2]Patent: KR2017/52830,2017,A .Location in patent: Paragraph 0030-0031

53
[ 103-90-2 ]
[ 1119-72-8 ]
[ 533-73-3 ]
[ 123-31-9 ]
[ 87-66-1 ]

Reference： [1]Journal of Photochemistry and Photobiology A: Chemistry,2016,vol. 329,p. 113 - 119

54
[ 533-73-3 ]
[ 4773-96-0 ]

Reference： [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 8821 - 8831

55
[ 533-73-3 ]
[ 141-97-9 ]
[ 2107-76-8 ]

Yield	Reaction Conditions	Operation in experiment
91%	With nanosilica molybdic acid 2; In neat (no solvent); at 80℃; for 0.333333h;Green chemistry;	General procedure: In a general experimental procedure, beta-ketoester 3(1 mmol) was added to a mixture of substituted phenol4 (1 mmol) and SMA NPs 2 (5 mol%) in a solvent-freetube. The reaction mixture was stirred in a preheated oilbath (80 C). After the completion of the reaction, the precipitateobtained was extracted with ethyl acetate, washedwith water (3 × 10 ml) and dried to obtain the product.The remaining insoluble solid catalyst in aqueous phasewas separated by filtration, washed with ethyl acetate

Reference： [1]Journal of the Iranian Chemical Society,2017,vol. 14,p. 655 - 663

56
[ 533-73-3 ]
[ 94-02-0 ]
[ 7758-73-8 ]

Yield	Reaction Conditions	Operation in experiment
76%	With nanosilica molybdic acid 2; In neat (no solvent); at 80℃; for 0.333333h;Green chemistry;	General procedure: In a general experimental procedure, beta-ketoester 3(1 mmol) was added to a mixture of substituted phenol4 (1 mmol) and SMA NPs 2 (5 mol%) in a solvent-freetube. The reaction mixture was stirred in a preheated oilbath (80 C). After the completion of the reaction, the precipitateobtained was extracted with ethyl acetate, washedwith water (3 × 10 ml) and dried to obtain the product.The remaining insoluble solid catalyst in aqueous phasewas separated by filtration, washed with ethyl acetate

Reference： [1]Journal of the Iranian Chemical Society,2017,vol. 14,p. 655 - 663

57
[ 638-07-3 ]
[ 533-73-3 ]
[ 809234-33-1 ]

Yield	Reaction Conditions	Operation in experiment
84%	With nanosilica molybdic acid 2; In neat (no solvent); at 80℃; for 0.333333h;Green chemistry;	General procedure: In a general experimental procedure, beta-ketoester 3(1 mmol) was added to a mixture of substituted phenol4 (1 mmol) and SMA NPs 2 (5 mol%) in a solvent-freetube. The reaction mixture was stirred in a preheated oilbath (80 C). After the completion of the reaction, the precipitateobtained was extracted with ethyl acetate, washedwith water (3 × 10 ml) and dried to obtain the product.The remaining insoluble solid catalyst in aqueous phasewas separated by filtration, washed with ethyl acetate

Reference： [1]Journal of the Iranian Chemical Society,2017,vol. 14,p. 655 - 663

58
ethyl benzoyl acetate [ No CAS ]
[ 533-73-3 ]
[ 482-82-6 ]

Yield	Reaction Conditions	Operation in experiment
68%	With sulfuric acid; at 20℃; for 96h;	General procedure: To a mixture of appropriate phenol (2 mmol) and ethyl benzoyl acetate (2 mmol), concentratedH2SO4, (1 mL) was added and stirred at room temperature for four days; after which the mixturewas poured over crushed ice and extracted with AcOEt, (50 mL 5). Evaporation gave a brownsolid which, after chromatography (silica gel, hexane/AcOEt 10:11:1), afforded the corresponding4-phenylcoumarin (1-7) as a white solid (yield, 25%-30%).

Reference： [1]Molecules,2017,vol. 22

59
[ 533-73-3 ]
[ 40138-16-7 ]
[ 57497-39-9 ]
C₁₇H₁₈BNO₄ [ No CAS ]

Reference： [1]Organic Letters,2017,vol. 19,p. 3179 - 3182

60
[ 2316-26-9 ]
[ 533-73-3 ]
6,8-dihydroxy-4-(3,4-dimethoxyphenyl)-3,4-dihydrocoumarin [ No CAS ]

Reference： [1]RSC Advances,2017,vol. 7,p. 34448 - 34460
[2]Bioorganic and medicinal chemistry letters,2019

61
[ 22511-06-4 ]
[ 533-73-3 ]
6,8-dihydroxy-4-(3,4-dimethoxyphenyl)coumarin [ No CAS ]

Reference： [1]RSC Advances,2017,vol. 7,p. 34448 - 34460

62
[ 106-48-9 ]
[ 2138-22-9 ]
[ 533-73-3 ]
[ 123-31-9 ]
[ 106-51-4 ]

Yield	Reaction Conditions	Operation in experiment
	With dihydrogen peroxide; In water; for 0.333333h;pH 7;Flow reactor; Microwave irradiation;Kinetics;	Below is a detailed description of the experimental procedure employed for the photocatalytic degradation of 4-chlorophenol. A 0.15mM aqueous solution of 4-chlorophenol was prepared by dissolving 4-chlorophenol in 500mLmL of distilled water. The reactant aqueous solution was then transferred to a stainless steel beaker in a constant temperature water bath and passed through the photocatalytic reactor at flow rates of 200-600mL/min using a roller pump. Note that the water bath which keeps the solution at 298K is used to eliminate the thermal effects of the microwave radiation on the degradation of 4-chlorophenol. Before starting the designed experiments, the UV light which was emitted from the MDEL was provided to the reactor in 15s and the reactant aqueous solution was also circulated for 10min to maintain a constant solute concentration in the reactor. During the experiments, the microwave power delivered to the cavity varied from 0.2 to 0.6kW, which was evenly distributed throughout the reactor using a stirrer on the rear side of the cavity. Samples were taken from the stainless steel beaker at various time intervals to estimate the decomposition rate of 4-chlorophenol under different experimental conditions. The concentrations of 4-chlorophenol in the samples were quantified by UV-vis (UV-vis) spectrophotometer (UV-1801, Shimadzu Co. Ltd.) with the absorption maximum at 225nm. Gas chromatography mass spectrometry equipped with a headspace auto sampler (GC/MS, QP2000, Shimadzu Co. Ltd.) was also used to identify a degradation mechanism of a parent compound (i.e., 4-chlorophenol) and its intermediates produced during a series of photocatalytic experiments. The capillary column was a HP-5 MS with dimensions of 30m (in length)×0.25mm (in internal diameter)×0.25mum (in film thickness), which was operated initially at 323K for 30s and then maintained at 553K for 5min after increasing its temperature at a rate of 10K/min.

Reference： [1]Catalysis Today,2017,vol. 293-294,p. 15 - 22

63
[ 533-73-3 ]
[ 95377-69-8 ]
4-[4-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]diazenyl}benzene-1,3-diol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%		General procedure: A solution of sodium nitrite (0.89 g, 0.013 mol) in distilled water (5ml) was added portion wise to a stirred ice-cooled solution of compoundI (2.10 g, 0.01 mol) in HCl (2.5 ml) and distilled water (5 ml).The cold diazonium solution was added portion wise to a solution of theappropriate phenolic compound (0.01 mol) in an aqueous solution of10% sodium hydroxide (4 ml) while stirring and cooling. The reactionmixture was kept in ice for 2 h, then filtered and dried. The crudeproduct was crystallized from ethanol.

Reference： [1]Bioorganic Chemistry,2018,vol. 80,p. 565 - 576

64
[ 533-73-3 ]
[ 76625-61-1 ]

Reference： [1]Organic Process Research and Development,2018,vol. 22,p. 1663 - 1671
[2]Green Chemistry,2020,vol. 22,p. 2468 - 2473

65
[ 533-73-3 ]
[ 141-78-6 ]
[ 529-84-0 ]

Reference： [1]RSC Advances,2019,vol. 9,p. 9449 - 9456

66
[ 533-73-3 ]
[ 141734-32-9 ]
C₁₁H₁₁NO₄*ClH [ No CAS ]

Reference： [1]ChemPlusChem,2019,vol. 84,p. 1578 - 1586

67
[ 530-59-6 ]
[ 533-73-3 ]

Reference： [1]Angewandte Chemie - International Edition,2020,vol. 59,p. 3063 - 3068
Angew. Chem.,2020,vol. 132,p. 3087 - 3092,6

68
[ 305-01-1 ]
[ 533-73-3 ]

Reference： [1]Angewandte Chemie - International Edition,2020,vol. 59,p. 3063 - 3068
Angew. Chem.,2020,vol. 132,p. 3087 - 3092,6

69
[ 37564-05-9 ]
[ 533-73-3 ]
[ 20324-66-7 ]

Yield	Reaction Conditions	Operation in experiment
		Add 35.4g of aluminum chloride and 8.01g of sodium chloride to the reaction bottle, pre-bake at 110 for 30min,2.21g Intermediate L-5 and 2.26g 1,2,4-Benzenetriol were mixed and added to the reaction flask in batches, the temperature was raised to 160 C, and the reaction was stirred for 4h.Cool to room temperature, add 10% dilute hydrochloric acid and stir for 15min, warm to 100 for 1h,Cool, extract twice with ethyl acetate, combine several layers, and wash the organic layer with water and saturated brine,It was dried over anhydrous sodium sulfate and separated by silica gel column chromatography. Petroleum ether: ethyl acetate = 5: 1 (1% glacial acetic acid) to obtain 0.793 g of a brick red solid in Example 1 with a yield of 15.2%.

Reference： [1]Patent: CN110981713,2020,A .Location in patent: Paragraph 0048; 0062-0064

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{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 533-73-3 ]

Quality Control of [ 533-73-3 ]

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Product Details of [ 533-73-3 ]

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Lipophilicity

Druglikeness

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[ 533-73-3 ] Synthesis Path-Upstream 1~6

[ 533-73-3 ] Synthesis Path-Downstream 1~69

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Aryls

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[ 533-73-3 ]