[ CAS No. 40972-86-9 ] {[proInfo.proName]}

Name: 40972-86-9|2,3-Dimethoxybenzeneboronic acid|98%
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SKU: A247558
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2D 3D

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Quality Control of [ 40972-86-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 40972-86-9 ]

SDS Specification

Alternatived Products of [ 40972-86-9 ]

Product Details of [ 40972-86-9 ]

CAS No. :	40972-86-9	MDL No. :	MFCD02683112
Formula :	C₈H₁₁BO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VREWSCMOGIXMDQ-UHFFFAOYSA-N
M.W :	181.98	Pubchem ID :	5156491
Synonyms :

Calculated chemistry of [ 40972-86-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.25
TPSA :	58.92 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.6 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.7 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	5.21 mg/ml ; 0.0286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Safety of [ 40972-86-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 40972-86-9 ]

* 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 [ 40972-86-9 ]
Downstream synthetic route of [ 40972-86-9 ]

[ 40972-86-9 ] Synthesis Path-Upstream 1~3

1
[ 91-16-7 ]
[ 121-43-7 ]
[ 40972-86-9 ]

Yield	Reaction Conditions	Operation in experiment
37%	Stage #1: With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In diethyl ether at -78℃; for 3 h; Stage #2: at -78℃; for 18 h; Stage #3: With hydrogenchloride In diethyl ether; water at 0℃; for 3 h;	[EXAMPLE 9: SYNTHESIS OF 6- (2, 3-DIMETHOXYPHENYL) -2,2-DIMETHYL-4-] phenethylsulfanylmethyl-1, 2-dihydroquinoline B (OH) Z Me MeO OMe I ~ (i li Suzuki Orme ZIZI \\/fizz OYE 9 To a solution [OF N, N, NAPOS;, NAPOS;-TETRAMETHYLETHYLENEDIAMINE] (6.1 mL, 40.5 mmol) in diethylether (100 mL) at [0°C] was added dropwise [N-BULI] (26 mL, 42 mmol). After 30 minutes, the reaction mixture was cooled to-78°C and 1,2-dimethoxybenzene was added dropwise. The reaction was stirred for 3 hours at that temperature. After the addition of trimethyl boronate (9.7 mL, 87 mmol), the cold bath was removed and the reaction stirred for 18 hours. After cooling to [0°C,] 150 mL [OF 2 M] aqueous [HC1] solution was added and the mixture was stirred for 3 hours. The mixture was extracted with three 20 mL portions of EtOAc, dried over magnesium sulfate, filtered, and concentrated in vacuo to afford 2,3-dimethoxy phenyl boronic acid as white crystals [(1] g, 37percent yield). 6-Bromo-2,2, [4-TRIMETHYL-1,] 2-dihydroquinoline (256 mg, 1.02 mmol) (Example 8) and 2,3- dimethoxyphenyl boronic acid (370 mg, 2.03 mmol) were combined in DMSO (2 mL). 2 M [K3PO4] (1 mL) was added, followed by [PDCL2] (dppf) (50 mg). The contents were placed in a microwave reaction vessel assembly and irradiated at [120°C] for 15 minutes. The reaction was cooled to room temperature. Purification of the crude product by chromatography afforded 6- (2,3-dimethoxyphenyl)-2, 2, [4-TRIMETHYL-1,] 2-dihydroquinoline (190 mg, [61percent)] as a white solid. Bromination with NBS followed by the coupling reaction with 2-phenylethanethiol using the procedures described in Example 7 provided 45 mg of the title compound as an oil.

Reference： [1] Chemical Communications, 1999, # 22, p. 2259 - 2260
[2] Patent: WO2004/18429, 2004, A2, . Location in patent: Page 85
[3] Bulletin de la Societe Chimique de France, 1973, p. 767 - 769

2
[ 91-16-7 ]
[ 40972-86-9 ]

Reference： [1] Journal of Organic Chemistry, 2007, vol. 72, # 16, p. 5960 - 5967

3
[ 5424-43-1 ]
[ 40972-86-9 ]

Reference： [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 17, p. 6626 - 6637

[ 40972-86-9 ] Synthesis Path-Downstream 1~88

1
[ 91-16-7 ]
[ 121-43-7 ]
[ 40972-86-9 ]

Yield	Reaction Conditions	Operation in experiment
37%		[EXAMPLE 9: SYNTHESIS OF 6- (2, 3-DIMETHOXYPHENYL) -2,2-DIMETHYL-4-] phenethylsulfanylmethyl-1, 2-dihydroquinoline B (OH) Z Me MeO OMe I ~ » (i li Suzuki Orme ZIZI /fizz OYE 9 To a solution [OF N, N, N', N'-TETRAMETHYLETHYLENEDIAMINE] (6.1 mL, 40.5 mmol) in diethylether (100 mL) at [0C] was added dropwise [N-BULI] (26 mL, 42 mmol). After 30 minutes, the reaction mixture was cooled to-78C and 1,2-dimethoxybenzene was added dropwise. The reaction was stirred for 3 hours at that temperature. After the addition of trimethyl boronate (9.7 mL, 87 mmol), the cold bath was removed and the reaction stirred for 18 hours. After cooling to [0C,] 150 mL [OF 2 M] aqueous [HC1] solution was added and the mixture was stirred for 3 hours. The mixture was extracted with three 20 mL portions of EtOAc, dried over magnesium sulfate, filtered, and concentrated in vacuo to afford 2,3-dimethoxy phenyl boronic acid as white crystals [(1] g, 37% yield). 6-Bromo-2,2, [4-TRIMETHYL-1,] 2-dihydroquinoline (256 mg, 1.02 mmol) (Example 8) and 2,3- dimethoxyphenyl boronic acid (370 mg, 2.03 mmol) were combined in DMSO (2 mL). 2 M [K3PO4] (1 mL) was added, followed by [PDCL2] (dppf) (50 mg). The contents were placed in a microwave reaction vessel assembly and irradiated at [120C] for 15 minutes. The reaction was cooled to room temperature. Purification of the crude product by chromatography afforded 6- (2,3-dimethoxyphenyl)-2, 2, [4-TRIMETHYL-1,] 2-dihydroquinoline (190 mg, [61%)] as a white solid. Bromination with NBS followed by the coupling reaction with 2-phenylethanethiol using the procedures described in Example 7 provided 45 mg of the title compound as an oil.

Reference： [1]Chemical Communications,1999,p. 2259 - 2260
[2]Patent: WO2004/18429,2004,A2 .Location in patent: Page 85
[3]Bulletin de la Societe Chimique de France,1973,p. 767 - 769

2
[ 40972-86-9 ]
2,3-Dimethoxybenzolborsaeureanhydrid [ No CAS ]

Reference： [1]Bulletin de la Societe Chimique de France,1973,p. 767 - 769

3
[ 40972-86-9 ]
[ 71-36-3 ]
[ 40972-88-1 ]

Reference： [1]Bulletin de la Societe Chimique de France,1973,p. 767 - 769

4
[ 40972-86-9 ]
[ 174878-38-7 ]
[ 174878-39-8 ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 2186 - 2192

5
[ 40972-86-9 ]
[ 188747-28-6 ]
[ 188747-29-7 ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 2186 - 2192

6
[ 40972-86-9 ]
[ 208941-39-3 ]
(2',3'-Dimethoxy-biphenyl-3-yl)-methanol [ No CAS ]

Reference： [1]Synlett,1998,p. 671 - 675

7
[ 108-86-1 ]
[ 40972-86-9 ]
[ 82895-29-2 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[2]Chemical Communications,1999,p. 2259 - 2260

8
[ 637-87-6 ]
[ 40972-86-9 ]
[ 171204-99-2 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[2]Chemical Communications,1999,p. 2259 - 2260

9
[ 625-99-0 ]
[ 40972-86-9 ]
[ 159558-82-4 ]

Reference： [1]Chemical Communications,2013,vol. 49,p. 5510 - 5512
[2]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[3]Chemical Communications,1999,p. 2259 - 2260

10
[ 615-41-8 ]
[ 40972-86-9 ]
[ 947683-05-8 ]

Reference： [1]Chemical Communications,2013,vol. 49,p. 5510 - 5512
[2]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[3]Chemical Communications,1999,p. 2259 - 2260

11
C₁₀H₁₅BO₄ [ No CAS ]
[ 40972-86-9 ]

Reference： [1]Chemical Communications,1999,p. 2259 - 2260

12
[ 108-37-2 ]
[ 40972-86-9 ]
[ 159558-82-4 ]

Reference： [1]Chemical Research in Toxicology,1995,vol. 8,p. 92 - 95

13
[ 19752-55-7 ]
[ 40972-86-9 ]
3,5-dichloro-2',3'-dimethoxybiphenyl [ No CAS ]

Reference： [1]Chemical Research in Toxicology,1995,vol. 8,p. 92 - 95

14
[ 106-37-6 ]
[ 40972-86-9 ]
2,2'',3,3''-Tetramethoxy-1,1:4',1''-terphenyl [ No CAS ]

Reference： [1]Synthesis,2000,p. 1557 - 1560

15
[ 92-86-4 ]
[ 40972-86-9 ]
2,2''',3,3'''-Tetramethoxy-1,1':4',1'':4'',1'''-quaterphenyl [ No CAS ]

Reference： [1]Synthesis,2000,p. 1557 - 1560

16
[ 5424-43-1 ]
[ 40972-86-9 ]
[ 4433-18-5 ]

Reference： [1]Synthesis,2000,p. 1557 - 1560

17
[ 40972-86-9 ]
[ 175844-47-0 ]
2,2',2'',3,3',3''-Hexamethoxy-1,1':4',1''-terphenyl [ No CAS ]

Reference： [1]Synthesis,2000,p. 1557 - 1560

18
[ 40972-86-9 ]
[ 250279-18-6 ]
[ 1026491-27-9 ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 1293 - 1310

19
[ 4697-57-8 ]
[ 40972-86-9 ]
[ 91-16-7 ]
[ 4433-18-5 ]
methyl (2',3',4,5-tetramethoxybiphenyl-2-yl)acetate [ No CAS ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5725 - 5735

20
[ 51665-84-0 ]
[ 40972-86-9 ]
methyl (2',3'-dimethoxy-4,5-methylenedioxybiphenyl-2-yl)acetate [ No CAS ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5725 - 5735

21
[ 57486-69-8 ]
[ 40972-86-9 ]
methyl (2',3'-dimethoxybiphenyl-2-yl)acetate [ No CAS ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5725 - 5735

22
[ 40972-86-9 ]
2-bromo-3,4-dimethoxyphenylacetic acid methyl ester [ No CAS ]
[ 91-16-7 ]
[ 4433-18-5 ]
[ 736143-51-4 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5725 - 5735

23
[ 40972-86-9 ]
2-(6-bromo-benzo[1,3]dioxol-5-yl)-N-methyl-acetamide [ No CAS ]
[ 736143-59-2 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5725 - 5735

24
[ 626-39-1 ]
[ 40972-86-9 ]
1,3,5-tris(2,3-dimethoxyphenyl)benzene [ No CAS ]

Reference： [1]Synthesis,2004,p. 1977 - 1982

25
[ 7511-49-1 ]
[ 40972-86-9 ]
5''-(2',3'-dimethoxy-4-biphenylyl)-2,2'''',5,5''''-tetramethoxy-1,1':4',1'':3'',1''':4''',1''''-quinquephenyl [ No CAS ]

Reference： [1]Synthesis,2004,p. 1977 - 1982

26
[ 18282-59-2 ]
[ 40972-86-9 ]
3',4'-dichloro-2,3-dimethoxybiphenyl [ No CAS ]

Reference： [1]Chemosphere,2004,vol. 56,p. 735 - 744

27
[ 2527-99-3 ]
[ 40972-86-9 ]
[ 852146-20-4 ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2882 - 2891

28
[ 56-05-3 ]
[ 40972-86-9 ]
[ 862168-16-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3670 - 3674

29
[ 33948-36-6 ]
[ 40972-86-9 ]
[ 195001-56-0 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 8575 - 8578

30
[ 40972-86-9 ]
[ 213896-64-1 ]
7-(2,3-dimethoxy-phenyl)-2-furan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3670 - 3674

31
[ 40972-86-9 ]
[ 91720-32-0 ]
[ 666727-27-1 ]

Yield	Reaction Conditions	Operation in experiment
61%	With potassium phosphate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In dimethyl sulfoxide; at 120℃; for 0.25h;Microwave irradiation;	[EXAMPLE 9: SYNTHESIS OF 6- (2, 3-DIMETHOXYPHENYL) -2,2-DIMETHYL-4-] phenethylsulfanylmethyl-1, 2-dihydroquinoline B (OH) Z Me MeO OMe I ~ » (i li Suzuki Orme ZIZI /fizz OYE 9 To a solution [OF N, N, N', N'-TETRAMETHYLETHYLENEDIAMINE] (6.1 mL, 40.5 mmol) in diethylether (100 mL) at [0C] was added dropwise [N-BULI] (26 mL, 42 mmol). After 30 minutes, the reaction mixture was cooled to-78C and 1,2-dimethoxybenzene was added dropwise. The reaction was stirred for 3 hours at that temperature. After the addition of trimethyl boronate (9.7 mL, 87 mmol), the cold bath was removed and the reaction stirred for 18 hours. After cooling to [0C,] 150 mL [OF 2 M] aqueous [HC1] solution was added and the mixture was stirred for 3 hours. The mixture was extracted with three 20 mL portions of EtOAc, dried over magnesium sulfate, filtered, and concentrated in vacuo to afford 2,3-dimethoxy phenyl boronic acid as white crystals [(1] g, 37% yield). 6-Bromo-2,2, [4-TRIMETHYL-1,] 2-dihydroquinoline (256 mg, 1.02 mmol) (Example 8) and 2,3- dimethoxyphenyl boronic acid (370 mg, 2.03 mmol) were combined in DMSO (2 mL). 2 M [K3PO4] (1 mL) was added, followed by [PDCL2] (dppf) (50 mg). The contents were placed in a microwave reaction vessel assembly and irradiated at [120C] for 15 minutes. The reaction was cooled to room temperature. Purification of the crude product by chromatography afforded 6- (2,3-dimethoxyphenyl)-2, 2, [4-TRIMETHYL-1,] 2-dihydroquinoline (190 mg, [61%)] as a white solid. Bromination with NBS followed by the coupling reaction with 2-phenylethanethiol using the procedures described in Example 7 provided 45 mg of the title compound as an oil.

Reference： [1]Patent: WO2004/18429,2004,A2 .Location in patent: Page 85-86
[2]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1549 - 1552

32
[ 911847-39-7 ]
[ 40972-86-9 ]
[ 928118-74-5 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 930 - 937

33
[ 935659-63-5 ]
[ 40972-86-9 ]
3-(2,3-dimethoxy-phenyl)-7-(tetrahydro-pyran-2-yloxy)-chromen-4-one [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 3010 - 3016

34
[ 862730-04-9 ]
[ 40972-86-9 ]
1-isopropyl-3-(2,3-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; ethanol; water; at 80℃;	Synthesis of 1-isopropyl-3-(2,3-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine (BA65); A solution 2,3-dimethoxyphenylboronic acid (105 mg, 0.58 mmol) in EtOH (3.3 ml) was added to a solution of <strong>[862730-04-9]3-iodo-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine</strong> (70 mg, 0.23 mmol) in DME (12 ml). Pd(PPh3)4 (30 mg, 0.03 mmol) and saturated Na2CO3 (1.9 ml) were added and the reaction was heated to 80 C. under an argon atmosphere overnight. After cooling, the reaction was extracted with saturated NaCl and CH2Cl2. Organic phases were combined, concentrated in vacuo and purified by silica gel column chromatography [MeOH-CH2Cl2, 2:98] to yield BA65 (63 mg, 88% yield). ESI-MS (M+H)+ m/z calcd 314.1, found 314.1.

Reference： [1]Patent: US2007/293516,2007,A1 .Location in patent: Page/Page column 20

35
[ 852110-52-2 ]
[ 40972-86-9 ]
(+/-)-[7-(2,3-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 155 (+-)-[7-(2,3-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}amine The title compound was prepared following the general procedure of Example 154 as a light yellow solid (2.91 g, 58%) from (+-)-(7-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate (6.0 g, 15.65 mmol) and <strong>[40972-86-9](2,3-dimethoxyphenyl)boronic acid</strong> (4.27 g, 23.49 mmol). mp 219-222 C.

Reference： [1]Patent: US2005/261347,2005,A1

36
[ 852111-55-8 ]
[ 40972-86-9 ]
(+/-)-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 212 (+-)-[7-(2,3-dimethoxyphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}amine The title compound was prepared (0.143 g, 40%) following the general procedure of Example 154 as a white solid, hydrochloride salt from (+-)-(7-bromo-5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate (0.50 g, 1.25 mmol) and <strong>[40972-86-9]2,3-dimethoxyphenylboronic acid</strong> (0.68 g, 3.0 mmol). mp 90-93 C.

Reference： [1]Patent: US2005/261347,2005,A1

37
[ 852115-85-6 ]
[ 40972-86-9 ]
[ 852122-07-7 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 249 (+-)-[5-chloro-7-(2,3-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}amine The title compound was prepared (0.137 g, 47%) following the general procedure of Example 154 as a white solid, hydrochloride salt from (+-)-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate (0.505 g, 1.21 mmol) and <strong>[40972-86-9]2,3-dimethoxyphenylboronic acid</strong> (0.88 g, 4.81 mmol). mp 120-122 C.

Reference： [1]Patent: US2005/261347,2005,A1

38
[ 852116-38-2 ]
[ 40972-86-9 ]
[ 852122-48-6 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 294 (+-)-[7-(2,3-dimethoxyphenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}amine The title compound was prepared (0.164 g, 44%) following the general procedure of Example 154 as a white solid, hydrochloride salt from (+-)-(7-bromo-5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate (0.50 g, 1.26 mmol) and 2,3 dimethoxyphenylboronic acid (0.69 g, 3.75 mmol). mp 97-99 C.

Reference： [1]Patent: US2005/261347,2005,A1

39
[ 852112-70-0 ]
[ 40972-86-9 ]
[ 852122-85-1 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 331 (+-)-[7-(2,3-dimethoxyphenyl)-5-(trifluoromethyl)2,3-dihydro-1-benzofuran-2-yl]methyl}amine The title compound was prepared (0.080 g, 31%) following the general procedure of Example 154 as a white solid, hydrochloride salt from (+-)-(7-bromo-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate (0.30 g, 0.66 mmol) and <strong>[40972-86-9]2,3-dimethoxyphenylboronic acid</strong> (0.48 g, 2.64 mmol). mp 178-180 C.

Reference： [1]Patent: US2005/261347,2005,A1

40
[ 40972-86-9 ]
[ 105942-08-3 ]
4-(2,3-dimethoxyphenyl)-2-fluorobenzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; ethanol; water; at 140℃; for 0.222222h;Microwave irradiation;	To a microwave reactor vessel is added 4-bromo-2- fluorobenzonitrile (0.2 g, 1 mmol) , 2 , 3-dimethoxyphenylboronic acid (0.27 g, 1.5 mmol), dichlorobis (triphenylphosphine) palladium (14 mg, 0.02 mmol), sodium carbonate (0.16 g, 1.5 mmol), and 7:3:2 DME :Ethanol : H2O <n="47"/>(5 mL) . The reaction is irradiated at 140 0C for 800 sec. The mixture is extracted with ethyl acetate (100 mL) , washed with brine (2 X 50 mL) , and dried over MgSO4. Solvent is removed in vacuum and the residue is purified by a silica gel column to give 0.23 g of the desired biphenyl 4- (2, 3-Dimethoxyphenyl) -2- fluorobenzonit?le (89%) as a white solid.

Reference： [1]Patent: WO2008/24963,2008,A1 .Location in patent: Page/Page column 43; 45-46

41
[ 70120-14-8 ]
[ 40972-86-9 ]
C₂₃H₃₂O₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3652 - 3656

42
[ 40972-86-9 ]
[ 369-57-3 ]
[ 82895-29-2 ]

Reference： [1]Advanced Synthesis and Catalysis,2008,vol. 350,p. 863 - 868
[2]Organic Letters,2007,vol. 9,p. 2911 - 2914

43
[ 5720-07-0 ]
[ 40972-86-9 ]
[ 673-40-5 ]
2,3,4''-trimethoxy-p-terphenyl [ No CAS ]

Reference： [1]Organic Letters,2007,vol. 9,p. 2911 - 2914

44
[ 900-99-2 ]
[ 40972-86-9 ]
[ 916756-31-5 ]

Reference： [1]Synthesis,2006,p. 3037 - 3042

45
[ 19393-92-1 ]
[ 40972-86-9 ]
[ 913629-78-4 ]

Yield	Reaction Conditions	Operation in experiment
72%	With sodium hydroxide;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 90℃;	Intermediate 152 2',6'-Dichloro-2,3-dimethoxybiphenyl: To a solution of 2,6-dichlorobromobenzene (5.0 g, 22 mmol) and sodium hydroxide (4.4 g, 0.11 mol) in DME-water (2:1, 180 mL) was added <strong>[40972-86-9]2,3-dimethoxybenzene boronic acid</strong> (8.0 g, 44 mmol) at 90° C., followed by tetrakis(triphenyl-phosphine)palladium (0) (0.77 g, 0.66 mmol). The reaction mixture was heated at 90° C. overnight and cooled to room temperature. The mixture was extracted with methylene chloride and washed with water. The organic solvent was removed under vacuum. Chromatography with 5percent ethyl acetate in hexanes afforded 4.57 g (72percent) of the title compound as a white solid, mp: 49-50° C. MS EI m/e 282 M+.

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[2]Patent: US2006/241172,2006,A1 .Location in patent: Page/Page column 63

46
[ 91-16-7 ]
[ 40972-86-9 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967

47
[ 623-00-7 ]
[ 40972-86-9 ]
C₁₅H₁₃NO₂ [ No CAS ]

Reference： [1]Synlett,2006,p. 2908 - 2913

48
[ 623-03-0 ]
[ 40972-86-9 ]
C₁₅H₁₃NO₂ [ No CAS ]

Reference： [1]Synlett,2006,p. 2908 - 2913

49
[ 40972-86-9 ]
[ 141438-47-3 ]
[ 185985-94-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 6119 - 6125

50
[ 40972-86-9 ]
[ 947683-01-4 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967

51
[ 40972-86-9 ]
2',6'-dichloro-2,3-dihydroxybiphenyl [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967

52
[ 40972-86-9 ]
[ 1133-63-7 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[2]Chemical Communications,1999,p. 2259 - 2260

53
[ 40972-86-9 ]
[ 92165-62-3 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[2]Chemical Communications,1999,p. 2259 - 2260

54
[ 40972-86-9 ]
3-chloro-2',3'-dihydroxybiphenyl [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[2]Chemical Communications,1999,p. 2259 - 2260
[3]Chemical Research in Toxicology,1995,vol. 8,p. 92 - 95

55
[ 40972-86-9 ]
6-Chloro-2,3-dihydroxybiphenyl [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[2]Chemical Communications,1999,p. 2259 - 2260

56
[ 40972-86-9 ]
4-Chloro-2,3-dihydroxybiphenyl [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967

57
[ 40972-86-9 ]
4-chloro-2',3'-dihydroxybiphenyl [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[2]Chemical Communications,1999,p. 2259 - 2260

58
[ 40972-86-9 ]
2'-Chloro-2,3-dihydroxybiphenyl [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[2]Chemical Communications,1999,p. 2259 - 2260

59
[ 40972-86-9 ]
[ 947683-02-5 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 5960 - 5967
[2]Chemical Communications,1999,p. 2259 - 2260

60
[ 40972-86-9 ]
[ 928118-97-2 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 930 - 937

61
[ 40972-86-9 ]
[ 928119-27-1 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 930 - 937

62
[ 40972-86-9 ]
[ 928119-14-6 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 930 - 937

63
[ 40972-86-9 ]
[ 666727-29-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1549 - 1552

64
[ 40972-86-9 ]
4-allylsulfanylmethyl-6-(2,3-dimethoxyphenyl)-2,2-dimethyl-1,2-dihydroquinoline [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1549 - 1552

65
[ 40972-86-9 ]
7-(2,3-dimethoxy-phenyl)-2-furan-2-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3670 - 3674

66
[ 40972-86-9 ]
[ 862168-31-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 3670 - 3674

67
[ 40972-86-9 ]
[5-(2,3-dimethoxylphenyl)furan-2-ylcarbonyl]guanidine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2882 - 2891

68
[ 40972-86-9 ]
3',4'-dichloro-2,3-dihydroxybiphenyl [ No CAS ]

Reference： [1]Chemosphere,2004,vol. 56,p. 735 - 744

69
[ 40972-86-9 ]
1,3,5-tris(2,3-dihydroxyphenyl)benzene [ No CAS ]

Reference： [1]Synthesis,2004,p. 1977 - 1982

70
[ 40972-86-9 ]
5''-(2',3'-dihydroxy-4-biphenylyl)-2,2'''',5,5''''-tetrahydroxy-1,1':4',1'':3'',1''':4''',1''''-quinquephenyl [ No CAS ]

Reference： [1]Synthesis,2004,p. 1977 - 1982

71
[ 40972-86-9 ]
[ 185985-94-8 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5725 - 5735

72
[ 40972-86-9 ]
[ 185986-01-0 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5725 - 5735

73
[ 40972-86-9 ]
4,5-dioxodehydrocorydine [ No CAS ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5725 - 5735

74
[ 40972-86-9 ]
[ 736143-59-2 ]

Reference： [1]Tetrahedron,2004,vol. 60,p. 5725 - 5735

75
[ 40972-86-9 ]
[ 19261-03-1 ]

Reference： [1]Synthesis,2000,p. 1557 - 1560

76
[ 40972-86-9 ]
[ 214823-41-3 ]

Reference： [1]Synthesis,2000,p. 1557 - 1560

77
[ 40972-86-9 ]
[ 312909-14-1 ]

Reference： [1]Synthesis,2000,p. 1557 - 1560

78
[ 40972-86-9 ]
1,1':4',1''-Terphenyl-2,2',2'',3,3',3''-hexol [ No CAS ]

Reference： [1]Synthesis,2000,p. 1557 - 1560

79
[ 91-16-7 ]
(+-)-N-<3-(4-methoxy-phenyl)-1-methyl-propyl>-glycine nitrile hydrochloride [ No CAS ]
[ 40972-86-9 ]

Reference： [1]Chemical Communications,1999,p. 2259 - 2260

80
[ 40972-86-9 ]
3,5-dichloro-2',3'-dihydroxybiphenyl [ No CAS ]

Reference： [1]Chemical Research in Toxicology,1995,vol. 8,p. 92 - 95

81
[ 40972-86-9 ]
[ 5150-42-5 ]

Reference： [1]Bulletin de la Societe Chimique de France,1973,p. 767 - 769

82
3-(4-iodo-phenyl)-4-hydroxy-6-oxo-6,7-dihydro-thieno[2,3-b]pyridine-5-carbonitrile [ No CAS ]
[ 40972-86-9 ]
3-[4-(2,3-dimethoxyphenyl)-phenyl]-4-hydroxy-6-oxo-6,7-dihydro-thieno[2,3b]-pyridine-5-carbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72.5%	With caesium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; DMF (N,N-dimethyl-formamide); water; ethyl acetate; at 130℃; for 0.333333h;	To 4-hydroxy-3-(4-iodo-phenyl)-6-oxo-6,7-dihydro-thieno[2,3b]-pyridine-5-carbonitrile from Example 3a (79 mg, 0.2 mmol), <strong>[40972-86-9]2,3-dimethoxyphenylboronic acid</strong> (0.26 mmol), Cs2CO3 (195 mg, 0.6 mmol) and Pd(Ph3P)4 (12 mg, 0.01 mmol) in a Smith Process Vial (2-5 mL) a mixture solvent of DMF, THF and H2O (2.5 mL, 1:1:0.5) was added, following <strong>[40972-86-9]2,3-dimethoxyphenyl boronic acid</strong> (38.2 mg, 0.21 mmol). Under the nitrogen, the vial was sealed and put in microwave reactor. The reaction mixture was heated for 20 minutes at 130 C. Water and ethyl acetate (20 ml, 1:1) were added. The water layer was extracted with ethyl acetate (5 mL) three times. The combined organic layers were dried, concentrated and purified on HPLC to give the title compound (58.6 mg, 72.5%) as white solid. 1H NMR (300 MHz, DMSO-d6) 7.51 (d, 2H, J=9 Hz), 7.38 (d, 2H, J=9 Hz), 7.14-6.92 (m, 3H), 6.68 (s, 1H), 3.86 (s, 3H), 3.06 (s, 3H). MS (ESI) positive ion 405 (M+H)+, negative ion 403 (M-H)-.

Reference： [1]Patent: US2005/38068,2005,A1 .Location in patent: Page/Page column 39-40

83
[ 40972-86-9 ]
[ 201471-78-5 ]
[ 872373-73-4 ]

Yield	Reaction Conditions	Operation in experiment
92%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; ethanol; for 18.5h;Heating / reflux;	To a solution of 15 (500 mg, 2.16 mmol) in DME (8.7 ml) and EtOH (2.2 ml) were added <strong>[40972-86-9]2,3-dimethoxy-phenylboronic acid</strong> (472mg, 2.59 mmol), 2 M Na2C03 solution (4.3 ml) and Pd (PPh3)4 mg, 0.108 mmol), and refluxed for 18.5 h under nitrogen. After cooling to rt, the mixture was diluted with hexane/AcOEt (1/1) and washed with waterx3, brine, and dried over Na2S04. The solvent was removed under vacuum and purified by flash chromatography (dichloromethane) to afford 16 (573 mg, 92% yield). ¹H-NMR (CDC13): No.2.31 (s, 3H), 3.63 (s, 3H), 3.67 (s, 3H), 3.87 (s, 3H), 3.90 (s, 3H), 6.85 (dd, J = 7.6, 1.3Hz, 1H), 6.91-6.94 (m, 3H), 7.07 (t, J = 7.9Hz, 1H). ¹3C-NMR (CDC13) : No.15.9,55.8, 60.1,60.4, 60.6, 111.6, 123.3,123.4, 125.0,125.7, 130.8,131.7, 133.0, 146.9, 150.8, 151.3, 152.8

Reference： [1]Patent: WO2005/123676,2005,A1 .Location in patent: Page/Page column 41-42

84
(S)-2-(3-iodophenylcarbamoyl)pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]
[ 40972-86-9 ]
(S)-2-(2',3'-dimethoxybiphenyl-3-ylcarbamoyl)pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate;tetrakis(triphenylphosphine) palladium(0); In methanol; water; at 70℃;	Example 26; (S)-2-(2',3'-Dimethoxy-biphenyl-4-ylcarbamoyl)-pyrrolidine-l-carboxylic acid benzyl ester (Compound 6026)Using General Procedure F from 30 mg of 2,3-Dimethoxy phenyl boronic acid. Yield 24 mg. MS: 461.1 (M+H*). General Procedure F; A mixture of (S)-2-(3-Iodo-phenylcarbamoyl)-pyrrolidine-l -carboxylic acid benzyl ester (0.040 g , 0.09 mmol), aryl boronic acids (1.6 eq) described in the following Examples, Pd[P(Ph3J4 (14 mol%, 15 mg), in MeOH (5 mL), NaHCO3 (sat. aq., 1 mL) was degassed and heated to 70C overnight. The resulting mixture was filtered, concentrated, and purified by reverse phase HPLC (20-100% of buffer B; buffer A: water containing 0.1 % TFA; buffer B: MeCN containing 0.1 TFA). The combined fraction was evaporated to dryness to furnish the desired products.

Reference： [1]Patent: WO2007/70556,2007,A2 .Location in patent: Page/Page column 68; 75

85
(S)-2-(4-iodophenylcarbamoyl)pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]
[ 40972-86-9 ]
(S)-2-(2',3'-dimethoxybiphenyl-4-ylcarbamoyl)pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate;tetrakis(triphenylphosphine) palladium(0); In methanol; water;Heating / reflux;	Example 28; 2-(2 ,3 -Dimethoxy-biphenyl-4-ylcarabmoyl)-pyrrolidine-l-carboxylic acid benzyl ester (Compound 6028)Using General Procedure H from 18.7 mg of <strong>[40972-86-9]2,3-dimethoxyphenyl boronic acid</strong>. MS: 461.1 (M+^). General Procedure H; A mixture of (S)-2-(4-Iodo-phenylcarbamoyl)-pyrrolidine-l-carboxylic acid benzyl ester (0.04Og, 0.089 mmol), appropriate boronic acids described in the followingExamples, tetrakis palladium (15 mg), sat. sodium bicarbonate (1 mL) in 1 mL of MeOH was degassed and then heated under reflux overnight. Reaction mixtures were filtered and ? evaporated. The resulting mixtures were diluted with DMF (5 mL) and water (0.5 mL) and purified using reverse phase HPLC to furnish the corresponding products.

Reference： [1]Patent: WO2007/70556,2007,A2 .Location in patent: Page/Page column 69; 75

86
[ 188637-71-0 ]
[ 40972-86-9 ]
[ 913531-00-7 ]

Reference： [1]Chemistry - A European Journal,2006,vol. 12,p. 6660 - 6668

87
[ 1004999-95-4 ]
[ 40972-86-9 ]
[ 1005000-00-9 ]

Reference： [1]Tetrahedron Letters,2008,vol. 49,p. 358 - 362
[2]Chemistry - A European Journal,2013,vol. 19,p. 264 - 269

88
[ 107346-32-7 ]
[ 40972-86-9 ]
4-amino-8-(2,3-dimethoxyphenyl)-N-propyl-cinnoline-3-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89.5%		EXAMPLE 16 4-amino-8-(2,3-dimethoxyphenyl)-N-propyl-cinnoline-3-carboxamide Using method A, 4-amino-8-bromo-N-propyl-cinnoline-3-carboxamide (100 mg, 0.33 mmol) and <strong>[40972-86-9]2,3-dimethoxyphenyl boronic acid</strong> (148 mg, 0.97 mmol) were reacted to afford the title compound (106 mg, 89.5% yield) as a pale-yellow solid. 1H NMR (300 MHz, CDCl3) delta 8.55 (br, 1H), 7.89 (d, J=8.1, Hz, 1H), 7.78 (dd, J=7.1 Hz, J'=1.5 Hz, 1H), 7.71 (t, J=7.6 Hz, 1H), 7.15 (t, J=7.9 Hz, 1H), 6.99 (m, 2H), 3.92 (s, 3H), 3.53 (s, 3H), 3.45 (q, J=6.7 Hz, 2H), 1.65 (m, J=7.2 Hz, 2H), 0.99 (t, J=7.4 Hz, 3H) MS APCI, m/z=367 (M+H) HPLC 1.86 min.

Reference： [1]Patent: US2008/318925,2008,A1

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Ghs Precautionary Statements

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Code	Phrase
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ 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) ]}	Inquiry {[ 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 -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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H221	Flammable gas
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H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
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. 40972-86-9 ] {[proInfo.proName]}

Quality Control of [ 40972-86-9 ]

Related Doc. of [ 40972-86-9 ]

Product Details of [ 40972-86-9 ]

Calculated chemistry of [ 40972-86-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 40972-86-9 ]

Application In Synthesis of [ 40972-86-9 ]

[ 40972-86-9 ] Synthesis Path-Upstream 1~3

[ 40972-86-9 ] Synthesis Path-Downstream 1~88

Related Functional Groups of [ 40972-86-9 ]

Organoboron

Aryls

Ethers

Precautionary Statements-General

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Response

Storage

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Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 40972-86-9 ]