[ CAS No. 912824-84-1 ] {[proInfo.proName]}

Name: 912824-84-1|2-(Dibenzo[b,d]thiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane|98%
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SKU: A252107
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Quality Control of [ 912824-84-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 912824-84-1 ]

SDS Specification

Alternatived Products of [ 912824-84-1 ]

Product Details of [ 912824-84-1 ]

CAS No. :	912824-84-1	MDL No. :	MFCD18452170
Formula :	C₁₈H₁₉BO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPRBSZLRNLZXNT-UHFFFAOYSA-N
M.W :	310.21	Pubchem ID :	57417006
Synonyms :

Calculated chemistry of [ 912824-84-1 ]

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.81
TPSA :	46.7 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.26
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.45
Solubility :	0.0011 mg/ml ; 0.00000356 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000317 mg/ml ; 0.00000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.6
Solubility :	0.0000777 mg/ml ; 0.000000251 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Safety of [ 912824-84-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 912824-84-1 ]

* 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.

Downstream synthetic route of [ 912824-84-1 ]

[ 912824-84-1 ] Synthesis Path-Downstream 1~50

1
[ 912824-69-2 ]
[ 912824-84-1 ]
9-dibenzothiophene-4-yl-2-morpholin-4-yl-pyrido[1,2-a]pyrimidin-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In 1,4-dioxane at 95℃; for 48.25h; Sonographic reaction;	1 Example 1 : Parallel synthesis from 9-Triflate-2-morpholin-4-yl-pyrido[2,1-a] pyrimidin- 4-one (17); 3417An appropriate boronic acid (0.395 mmol) and potassium carbonate (109.3 mg; 0.7914 mmol) were introduced in to a carousel tube. The flask was evacuated and purged with argon. This operation was performed 3 times. In a Schlenk tube, 9-thflate-2-morphoIin-4-yl- pyrido[2,1-a]pyrimidin-4-one (17)(100 mg; 0.2638 mmol; per carousel tube) was solubilized in dioxane (2 ml per carousel tube). Argon was bubbled in to the solution, which was sonicated for 15 minutes. In another Schlenk tube, terakis-(triphenylphosphine)-palladium (15.2 mg; 0.013 mmol; per carousel tube) was solubilized in dioxane (2 mL; per carousel tube). Argon was bubbled in to the solution, which was sonicated for 15 minutes. 2 mL of each solution was mixed together in the carousel tube, stirred and heated at 95°C for 48 hours. Upon cooling, the solution was filtered through a Radleys Discovery Technologie solid phase extraction column of 500 mg of silica, which was placed on a stalker parallel purification system. The column was washed with ethyl acetate (20 mL), and collected as Phase 1. The column was then washed with dichloromethane/methanol (85:15) (20 mL) and collected as Phase 2. Both phases were checked for product via LC/MS. In some cases, phase 2 contained only impurities, in other cases both phases were combined and evaporated. Depending on the product, the purification was performed by HPLC or by flash chromatography. EPO NMR Results34a: 1H NMR, (CDCI3, 300 MHz), δ (ppm): 3.36 (4H, m, N-CH2-morpholine); 3.56 (4H, m, O- CH2-morpholine); 5.64 (1 H, s, CH-3); 7.01 (1 H, t, JH6-H7 = 7 Hz, Harom-7); 7.45-7.49 (2H, m); 7.56-7.57 (2H, m); 7.79-7.82 (1 H, m); 7.86-7.89 (1 H, dd); 8.19-8.23 (2H, m); 9.04 (1 H, dd).13C-NMR, (CDCI3, 300 MHz), δ (ppm): 44.83 (CH2-N- morpholine); 66.84 (CH-O- morpholine);81.37 (CH-3); 112.47 (CH-7); 121.69; 122.10; 122.92; 124.62; 124.85; 127.39; 128.27; 128.91 ; 132.41 ; 134.77; 135.88; 136.36; 137.54; 139.60; 140.13; 148.84; 159.38 (Cq); 160.54 (C=O).

Reference： [1]Current Patent Assignee: ASTRAZENECA PLC; MARTIN NIALL MORRISSON BARR; CANCER RESEARCH UK - WO2006/109081, 2006, A1 Location in patent: Page/Page column 58-59

2
[ 912824-72-7 ]
[ 912824-84-1 ]
C₂₅H₂₀N₂O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In 1,4-dioxane at 95℃; for 48.25h; Sonographic reaction;	2 Example 2: Parallel synthesis from 8-Bromo-2-morpholin-4-yl-1H-quinolin-4-one (21); 3521An appropriate boronic acid (0.486 mmol) and potassium carbonate (269.2 mg; 1.946 mmol) were introduced in to a carousel tube. The flask was evacuated and purged with argon. This operation was performed 3 times. In a Schlenk tube, 8-bromo-2-morpholin-4-yl-1/-/- quinolin-4-one (21)(100 mg; 0.324 mmol; per carousel tube) was solubilized in dioxane (2 ml per carousel tube). Argon was bubbled in to the solution, which was sonicated for 15 minutes. In another Schlenk tube, terakis-(triphenylphosphine)-palladium (18.7 mg; 0.016 mmol; per carousel tube) was solubilized in dioxane (2 ml per carousel tube). Argon was bubbled in to the solution, which was sonicated for 15 minutes. 2 mL of each solution was mixed together in the carousel tube, stirred and heated at 95°C for 48 hours. Upon cooling, the solution was filtered through a Radleys Discovery Technologie solid phase extraction column of 500 mg of silica, which was placed on a stalker parallel purification system. The column was washed with ethyl acetate (20 mL), and collected as Phase 1. The column was then washed with dichloromethane/methanol (85:15) (20 mL), and collected as Phase 2. Both phases were checked for product via LC/MS. In some cases, phase 2 contained only impurities, in other cases both phases were combined and evaporated. Depending on the product, the purification was performed by HPLC or by flash chromatography. EPO NMR Results35a: 1H-NMR, (CDCI3. 300 MHz), δ (ppm): 2.93 (4H, t, J = 5 Hz, CH2-N morpholine), 3.57 (4H, t, J = 5 Hz, CH2-O morpholine), 5.67 (1 H, s, H-3), 7.34 (t, 1 H, J = 8 Hz, Haram), 7.42 - 7.74 (m, 8H, HarOm), 8.15 - 8.23 (m, 2H, Harom), 8.33 (d, 1H, J = 8 Hz, Harom)13C-NMR, (CDCI3, 300 MHz), δ (ppm): 46.94 (CH2-N Morpholine), 66.22 (CH2-O Morpholine), 93.44 (CH-3), 122.38 (CH), 122.46 (CH), 123.30 (CH), 123.43 (CH), 124.62 (CH), 125.29 (CH), 125.80 (CH), 126.86 (CH), 127.69 (CH), 127.93 (CH), 131.22 (CH), 132.56 (CH), 135.60 (CH), 135.81 (CH), 137.41 (CH), 139.75 (CH), 140.74 (CH), 154.24 (C4=O), 178.86 (C2)

Reference： [1]Current Patent Assignee: ASTRAZENECA PLC; MARTIN NIALL MORRISSON BARR; CANCER RESEARCH UK - WO2006/109081, 2006, A1 Location in patent: Page/Page column 60-61

3
[ 912824-84-1 ]
C₁₆H₁₄Br₂O [ No CAS ]
C₄₀H₂₈OS₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With sodium carbonate In ethanol; water; toluene for 3h; Reflux; Inert atmosphere;	11 Example 11; Synthesis of Example Compound C-l; [0148][Chem. 24][0149] The following reagents and solvents were placed in a 200 mL round-bottomed flask.F-l: 1.9 g (5 mmol)F-10: 3.7 g (12 mmol)Tetrakis (triphenylphosphine) palladium(O) : 137 mg (0.12 mmol) Toluene: 50 mLEthanol: 20 mL30 wt% Aqueous sodium carbonate solution: 30 mL[0150] The reaction solution was refluxed for 3 hours under heating and stirring in a nitrogen atmosphere. Upon completion of the reaction, water was added to the reaction solution, followed by stirring. The precipitated crystals were separated by filtration and washed with water, ethanol, and acetone to obtain a crude product. The crude product was dissolved in toluene under heating, subjected to hot filtration, and recrystallized twice with a toluene solvent. The obtained crystals were vacuum dried at 100°C andpurified by sublimation at 10"4 Pa and 330°C. As a result, 2.1 g (yield: 72%) of high-purity Example Compound C-1 was obtained.[MALDI-TOF-MS]Observed value: m/ z = 586.12Calculated value: 586.14[0151] The i energy of Example Compound C-1 was measured as in Example 1. The Ti energy was 445 nm on a wavelength basis. The energy gap of Example Compound C-1 wasdetermined as in Example 1. The energy gap of ExampleCompound C-1 was 3.4 eV.

Reference： [1]Current Patent Assignee: CANON INC. - WO2011/136059, 2011, A1 Location in patent: Page/Page column 50-51

4
[ 40102-86-1 ]
[ 912824-84-1 ]
[ 1375600-95-5 ]

Yield	Reaction Conditions	Operation in experiment
59%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 3h;Inert atmosphere; Reflux;	Synthesis of illustrative compound B-1[0162][0163] A 200-mL recovery flask was charged with the following reagents and solvents:F-1: 1.85 g (5 mmol)F-ll: 3.7 g (12 mmol)Tetrakis (triphenylphosphine) palladium(O) : 137 mg (0.12 mmol)Toluene: 50 mLEthanol: 20 mLSodium carbonate aqueous solution (concentration: 30% by weight) : 30 mL[0164] Then, the atmosphere inside the reaction system was replaced by a nitrogen atmosphere, and thereafter, the reaction solution was stirred under refluxing for 3 hours. After the completion of the reaction, water was added to the reaction solution and further stirred, and a deposited crystal was filtered out. Then, the crystal was washed with water, ethanol and acetone successively to obtain a crude product. Then, the crude product was heated and dissolved in toluene, and hot filtered, and thereafter, recrystallized twice with a toluene solvent to obtain a purified crystal. Then, the obtained crystal was vacuum dried at 100C, and thereafter, refined by sublimation under the conditions of 1 x 10"4 Pa and 340C to obtain 1.7 g of high-purity illustrative compound B-1 (yield: 59%) .[0165] [ ALDI-TOF-MS]Observed value: m/z = 576.67, calculated value: 576.07

Reference： [1]Patent: WO2012/63751,2012,A1 .Location in patent: Page/Page column 45-46

5
[ 76-09-5 ]
[ 108847-20-7 ]
[ 912824-84-1 ]

Yield	Reaction Conditions	Operation in experiment
80%	In toluene at 80℃;
80%	In toluene at 80℃;
	In diethyl ether at 20℃; Inert atmosphere; Molecular sieve;

Reference： [1]Chen, Shuo; Wu, Yukun; Zhao, Yi; Fang, Daining [RSC Advances, 2015, vol. 5, # 88, p. 72009 - 72018]
[2]Chen, Shuo; Wu, Yukun; Hu, Shoucheng; Zhao, Yi; Fang, Daining [Journal of Fluorescence, 2017, vol. 27, # 2, p. 451 - 461]
[3]Fier, Patrick S.; Luo, Jingwei; Hartwig, John F. [Journal of the American Chemical Society, 2013, vol. 135, # 7, p. 2552 - 2559]

6
[ 912824-84-1 ]
[ 909031-00-1 ]

Yield	Reaction Conditions	Operation in experiment
29 %Spectr.	With 1-fluoro-2,4,6-trimethylpyridinium hexafluorophosphate; (tBuCN)2Cu*OTf; silver fluoride In tetrahydrofuran at 50℃; for 18h; Inert atmosphere;

Reference： [1]Fier, Patrick S.; Luo, Jingwei; Hartwig, John F. [Journal of the American Chemical Society, 2013, vol. 135, # 7, p. 2552 - 2559]

7
[ 912824-84-1 ]
[ 1374147-31-5 ]
9-(4-(dibenzo[b,d]thiophen-4-yl)phenyl)-9H-pyrido-[2,3-b]indole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
66%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In water; toluene for 24h; Inert atmosphere; Reflux;	4 2.2.3. General procedure of Suzuki-Miyaura coupling reaction General procedure: Aryl bromide compound (1 equivalent) and 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophene (1.15 equivalent) were dissolved in toluene and 2 M K2CO3 aqueous solution (2.3 equivalent) was added. The mixture were stirred and bubbled with N2 gas for 30 min. tetrakis(triphenylphosphine)palladium(0) (2 mol.-%) was quickly added to the mixture and refluxed with vigorous stirring for 24 h. After cooling to room temperature, the mixturewas extracted with ethyl acetate and washed with distilled water three times. The organic layer was separated and dried over anhydrous MgSO4. The crude product was collected by filtration and was purified by column chromatography (SiO2) eluting with a mixture of CH2Cl2: n-hexane (3:7; v/v).2.2.4 9-(4-(Dibenzo[b,d]thiophen-4-yl)phenyl)-9H-pyrido-[2,3-b]indole (pDBTCb) White solid powder (1.3 g, 66%): m.p. 234-236 °C; 1H NMR (400 MHz, δ) 8.55 (d, 1H), 8.42 (d, 1H), 8.21 (m, 2H), 8.16 (d, 1H), 8.01 (d, 2H), 7.87 (m, 1H), 7.84 (d, 2H), 7.60-7.67 (m, 3H), 7.49-7.56 (m, 3H), 7.37 (t, 1H), 7.27(m, 1H); 13C NMR (100 MHz, δ) 152.09, 146.66, 140.15, 139.88, 139.71, 138.67, 136.55, 136.44, 136.17, 135.93, 129.66, 128.51, 127.69, 127.24, 127.21, 127.03, 125.37, 124.60, 122.81, 121.92, 121.13, 121.07, 120.84, 116.69, 116.39, 110.73; LC/MS(ESI): m/z = 427.1 [M+H]+ (calcd. m/z = 427.1); Anal. Found: C 82.01, H 4.17, N 6.63, S 7.74. Calcd. for C29H18N2S: C 81.66, H 4.25, N 6.57, S 7.52.

Reference： [1]Na, Yoon-Jung; Song, Wook; Lee, Jun Yeob; Hwang, Seok-Ho [Organic electronics, 2015, vol. 22, p. 92 - 97]

8
[ 912824-84-1 ]
9-(3-bromophenyl)-9H-pyrido[2,3-b]indole [ No CAS ]
9-(3-(dibenzo[b,d]thiophen-4-yl)phenyl)-9H-pyrido-[2,3-b]indole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53%	In water; toluene for 24h; Reflux; Inert atmosphere;	5 2.2.3. General procedure of Suzuki-Miyaura coupling reaction General procedure: Aryl bromide compound (1 equivalent) and 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophene (1.15 equivalent) were dissolved in toluene and 2 M K2CO3 aqueous solution (2.3 equivalent) was added. The mixture were stirred and bubbled with N2 gas for 30 min. tetrakis(triphenylphosphine)palladium(0) (2 mol.-%) was quickly added to the mixture and refluxed with vigorous stirring for 24 h. After cooling to room temperature, the mixturewas extracted with ethyl acetate and washed with distilled water three times. The organic layer was separated and dried over anhydrous MgSO4. The crude product was collected by filtration and was purified by column chromatography (SiO2) eluting with a mixture of CH2Cl2: n-hexane (3:7; v/v).2.2.5 9-(3-(Dibenzo[b,d]thiophen-4-yl)phenyl)-9H-pyrido-[2,3-b]indole (mDBTCb) Light yellow solid powder (1.4 g, 53%): m.p. 182-184 °C; 1H NMR (400 MHz, δ) 8.52 (d, 1H), 8.41 (d, 1H), 8.15 (m, 3H), 8.04 (s, 1H), 7.85-7.90 (m, 2H), 7.78 (m, 2H), 7.68 (d, 1H), 7.47-7.60 (m, 5H), 7.35 (t, 1H), 7.25 (t, 1H); 13C NMR (100 MHz, δ) 152.01, 146.64, 142.21, 140.21, 139.65, 138.68, 136.95, 136.54, 136.28, 135.87, 130.28, 128.40, 127.61, 127.31, 127.22, 127.17, 127.03, 125.32, 124.59, 122.79, 121.90, 121.12, 121.02, 120.96, 116.63, 116.36, 110.75; LC/MS(ESI): m/z = 427.1 [M+H]+ (calcd. m/z = 427.1); Anal. Found: C 82.05, H 4.17, N 6.64, S 7.70. Calcd. for C29H18N2S: C 81.66, H 4.25, N 6.57, S 7.52.

Reference： [1]Na, Yoon-Jung; Song, Wook; Lee, Jun Yeob; Hwang, Seok-Ho [Organic electronics, 2015, vol. 22, p. 92 - 97]

9
[ 912824-84-1 ]
[ 38186-40-2 ]
(4-(dibenzo[b,d]thiophen-4-yl)phenyl)dimesitylborane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In water; toluene for 24h; Reflux;

Reference： [1]Na, Yoon-Jung; Song, Wook; Lee, Jun Yeob; Hwang, Seok-Ho [Dalton Transactions, 2015, vol. 44, # 18, p. 8360 - 8363]

10
[ 912824-84-1 ]
[ 1094062-16-4 ]
(3-(dibenzo[b,d]thiophen-4-yl)phenyl)dimesitylborane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In water; toluene for 24h; Reflux;

Reference： [1]Na, Yoon-Jung; Song, Wook; Lee, Jun Yeob; Hwang, Seok-Ho [Dalton Transactions, 2015, vol. 44, # 18, p. 8360 - 8363]

11
[ 132-65-0 ]
[ 912824-84-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / 6 h / -78 - 0 °C / Inert atmosphere 1.2: 10 h / 20 °C 2.1: n-butyllithium / tetrahydrofuran / 2 h / Cooling with acetone-dry ice 2.2: 1 h / -78 - 0 °C 2.3: 8 h / 0 - 20 °C 3.1: toluene / 80 °C
	Multi-step reaction with 3 steps 1.1: n-butyllithium / -78 - 0 °C 1.2: -78 - 20 °C 2.1: n-butyllithium / -78 - 0 °C 2.2: -78 - 20 °C 2.3: 0 - 20 °C 3.1: toluene / 80 °C

12
[ 97511-05-2 ]
[ 912824-84-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran / 2 h / Cooling with acetone-dry ice 1.2: 1 h / -78 - 0 °C 1.3: 8 h / 0 - 20 °C 2.1: toluene / 80 °C
	Multi-step reaction with 2 steps 1.1: n-butyllithium / -78 - 0 °C 1.2: -78 - 20 °C 1.3: 0 - 20 °C 2.1: toluene / 80 °C

13
[ 912824-84-1 ]
[ 1147081-45-5 ]
2-(4-dibenzothiophene-4-phenyl)-1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; tetrabutylammomium bromide; sodium hydroxide In tetrahydrofuran at 80℃; for 48h; Inert atmosphere;

Reference： [1]Chen, Shuo; Wu, Yukun; Zhao, Yi; Fang, Daining [RSC Advances, 2015, vol. 5, # 88, p. 72009 - 72018]

14
[ 912824-84-1 ]
[ 864377-31-1 ]
C₃₃H₂₁N₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In ethanol; water; toluene for 16h; Reflux;	Synthesis of 2-dibenzofuran-4-yl-4,6-diphenyl-1,3,5-triazine 28.9 g (136 mmol) of dibenzofuran-4-boronic acid, 33 g (124.1 mmol) of 2-chloro-4,6-diphenyl-1,3,5-triazine, 78.9 ml (158 mmol) of Na2CO3 (2 M solution) are suspended in 120 mL toluene, 120 mL ethanol and 100 mL water 2.6 g (2.2 mmol) of Pd(PPh3)4 are added to this suspension, and the reaction mixture is heated under reflux for 16 h. After cooling, the organic phase is separated off, filtered over silica gel, washed three times with 200 ml of water, and then evaporated to dryness narrowed.The residue is recrystallized from toluene. The yield is 45 g (112 mmol), corresponding to 91% of theory.

Reference： [1]Current Patent Assignee: MERCK KGAA - TW2016/5843, 2016, A Location in patent: Page/Page column 66; 68

15
[ 912824-84-1 ]
[ 38078-09-0 ]
C₁₆H₁₇NOS₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	In dichloromethane at 20℃; for 0.0833333h; Schlenk technique;

Reference： [1]Wang, Qiang; Tang, Xiang-Ying; Shi, Min [Angewandte Chemie - International Edition, 2016, vol. 55, # 36, p. 10811 - 10815][Angew. Chem., 2016, vol. 128, # 36, p. 10969 - 10973]

16
[ 912824-84-1 ]
[ 51010-74-3 ]
C₁₆H₁₅NO₂S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	In dichloromethane at 20℃; for 0.0833333h; Schlenk technique;

Reference： [1]Wang, Qiang; Tang, Xiang-Ying; Shi, Min [Angewandte Chemie - International Edition, 2016, vol. 55, # 36, p. 10811 - 10815][Angew. Chem., 2016, vol. 128, # 36, p. 10969 - 10973]

17
[ 912824-84-1 ]
2-(4-bromophenyl)-1-(4-diphenylphosphinylphenyl)-1H-phenanthro[9,10-d]imidazole [ No CAS ]
2-(4-dibenzothiophene sulfone)-1-(4-diphenylphosphinylphenyl)-1H-phenanthro[9,10-d]imidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; tetrabutylammomium bromide; sodium hydroxide In tetrahydrofuran; water at 80℃; for 48h; Inert atmosphere;	Synthesis of 2-(4-Dibenzothiophene Sulfone)-1-(4-Diphenylphosphinylphenyl)-1H-Phenanthro[9,10-d]Imidazole (PhImPOTD) A mixture of PhImPOBr (974.3 mg, 1.5 mmol), TD4B(465.3 mg, 1.5 mmol), tetrakis(triphenylphosphine)palladium(173.3 mg, 0.15 mmol), tetrabutylammonium bromide(48.5 mg, 0.15 mmol), and aqueous solution of sodium hydroxide(2 mol L-1, 9 mmol) in THF (20 mL) was stirredunder argon at 80 °C for 48 h. After quenched with aqueousNH4Cl solution, the mixture was extracted with CH2Cl2. Thecombined organic extracts were washed with brine and driedover anhydrous MgSO4. After removing the solvent, the residuewas purified by column chromatography on silica gelusing ethyl acetate as the eluent to give a white power.Yield: 64%. 1H NMR (TMS, CDCl3, 500 MHz): ppmδ = 7.35 (t, J = 8.5 Hz, 1H), 7.47-7.63 (m, 12H), 7.68-7.84(m, 13H), 7.98 (t, J = 8.5 Hz, 2H), 8.23 (t, J = 7.0 Hz, 2H),8.75 (d, J = 8.5 Hz,1H), 8.83 (d, J = 8.5 Hz, 1H), 8.92 (d,J = 8.0 Hz, 1H); HR-ESI-MS: [M + H]+ m/z calcd forC51H34N2OPS: 753.21240, found: 753.21298; elementalanalysis calcd (%) for C51H34N2OPS: C 81.36, H 4.42, N3.72, S 4.26; found: C 81.38, H 4.37, N 3.71, S 5.31.

Reference： [1]Chen, Shuo; Wu, Yukun; Hu, Shoucheng; Zhao, Yi; Fang, Daining [Journal of Fluorescence, 2017, vol. 27, # 2, p. 451 - 461]

18
3-bromo-2-(methylsulfinyl)-1,1‘-biphenyl [ No CAS ]
[ 912824-84-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: trifluoroacetic acid / 24 h / 20 °C 1.2: 0.5 h / Reflux 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / N,N-dimethyl-formamide / 90 °C

Reference： [1]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - KR2016/149879, 2016, A

19
[ 97511-05-2 ]
[ 73183-34-3 ]
[ 912824-84-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane Reflux;	5.1 1) Preparation of compound 5-1 3L round flask 4-bromodibenzothiophene 80g (304.01mmol, 1eq) And bis(pinacolato)diboron 84.9g (334.41mmol, 1.1eq), Pd(dppf)Cl2 11.1g(15.20mmol, 0.05eq), KOAc 119.3g (1216.04mmol, 4eq) Was added and 1,4-dioxane 2L was added and stirred under reflux. After the reaction was completed, the mixture was extracted with CH2Cl2/H2O, and the CH2Cl2 layer was dried over MgSO4. Purification of the Silica-gel column yielded 89.5 g of compound 5-1 in a yield of 95%.
90%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In N,N-dimethyl-formamide at 90℃;	I.1.2 (2) Synthesis of M 1-1 M 1 -I-1 (32.65 g, 124.07 mmol) obtained in the above synthesis was dissolved in DMF (620 ml) into a round bottom flask,Bis (pinacolato) diboron (34.66 g, 136.48 mmol),Pd (dppf) Cl2 (3.04 g, 3.72 mmol), KOAc (36.53 g, 372.22 mmol)And the mixture was stirred at 90 ° C.When the reaction was complete, the DMF was removed by distillation and extracted with CH2Cl2 and water. The organic layer was dried over MgSO4 and concentrated. The resulting compound was purified by silicagel column and recrystallized to obtain 34.64 g (yield: 90%) of the product.
80%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In N,N-dimethyl-formamide at 120℃;	1.4.8.1 (1) Synthesis of Sub 4-56a After 4-bromodibenzo [b, d] thiophene (50.0 g, 190 mmol) was dissolved in DMF (950 mL), bis (pinacolato) diboron (53.1 g, 209 mmol), KOAc (55.9 g, 570 mmol), PdCl 2 (dppf) (4.17 g, 5.70 mmol) was added and stirred at 120 ° C. When the reaction is complete, DMF is removed by distillation and extracted with CH 2 Cl 2 and water. After extraction is completed, the organic layer is dried over MgSO 4 and concentrated. Thereafter, the resulting compound was recrystallized after applying a silica gel column to obtain 47.1 g (yield: 80%) of the product.

Reference： [1]Current Patent Assignee: SOULBRAIN CO.,LTD. - KR2020/68398, 2020, A Location in patent: Paragraph 0233-0237
[2]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - KR2016/149879, 2016, A Location in patent: Paragraph 0138; 0139; 0142; 0143
[3]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - KR2020/40030, 2020, A Location in patent: Paragraph 0225; 0517; 0600-0603; 0701

20
[ 912824-84-1 ]
[ 626-39-1 ]
C₁₈H₁₀Br₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium hydroxide In tetrahydrofuran; water at 80℃;	I.1.3 (3) Sub 1-I-1 synthesis M 1-1 (64.1 g, 206.5 mmol) obtained in the above synthesis was dissolved in THF in a round-bottomed flask, and 1,3,5-tribromobenzene (130 g, 413 mmol) Pd (PPh3) 4 (4.8 g, 4.13 mmol), NaOH (24.8 g, 619.4 mmol),Water was added and stirred at 80 ° C.After the reaction was completed, the reaction mixture was extracted with CH2Cl2 and water. The organic layer was dried over MgSO4 and concentrated. The resulting compound was purified by silicagel column and recrystallized to obtain 58.71 g (yield: 68%) of the product.

Reference： [1]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - KR2016/149879, 2016, A Location in patent: Paragraph 0138; 0139; 0144; 0145

21
[ 912824-84-1 ]
C₆₃H₄₄N₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium hydroxide / water; tetrahydrofuran / 80 °C 2: 18-crown-6 ether; potassium carbonate; copper / nitrobenzene / 200 °C 3: sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tri-tert-butyl phosphine / toluene / 24 h / 100 °C

Reference： [1]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - KR2016/149879, 2016, A

22
[ 912824-84-1 ]
C₃₀H₁₈BrNS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium hydroxide / water; tetrahydrofuran / 80 °C 2: 18-crown-6 ether; potassium carbonate; copper / nitrobenzene / 200 °C

Reference： [1]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - KR2016/149879, 2016, A

23
[ 912824-84-1 ]
2,4-dichloroquinazolin-5-ol [ No CAS ]
C₂₀H₁₁ClN₂OS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium hydroxide In tetrahydrofuran; water	6.1 (1) Sub 1A-I'-53 Synthesis The starting material, 2,4-dichloroquinazolin-5-ol(CAS Registry Number: 1379310-92-5) (21.72 g, 101.01 mmol)Was dissolved in THF (350 ml) in a round bottom flask,2- (dibenzo [b, d] thiophen-4-yl) -4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS Registry Number: 912824-84-1)(34.47 g, 111.11 mmol),Pd (PPh3) 4 (4.67 g, 4.04 mmol),NaOH(12.12 g, 303.03 mmol),Water (175 ml) was added and stirred at 80 ° C. After completion of the reaction, the reaction mixture was extracted with CH 2 Cl 2 and water. The organic layer was dried over MgSO 4 and concentrated. The resulting compound was purified by silicagel column and recrystallized to obtain 20.52 g (yield: 56%) of the product.

Reference： [1]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - KR2017/120767, 2017, A Location in patent: Paragraph 0194-0198

24
[ 912824-84-1 ]
2,4-dichloroquinazolin-5-ol [ No CAS ]
C₄₂H₂₃N₃OS₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium hydroxide / tetrahydrofuran; water 2: sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tri-tert-butyl phosphine / toluene / 100 °C

Reference： [1]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - KR2017/120767, 2017, A

25
[ 912824-84-1 ]
C₂₉H₂₂BrN [ No CAS ]
C₄₁H₂₉NS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In tetrahydrofuran for 10h; Reflux;	2 Preparation of compound 4 To a 1000 mL 3-neck round bottom flask was added compound 4-B (14 g, 30.1 mmol), Compound 4-C (10.3 g, 33.2 mmol) and tetrahydrofuran (300 mL) were added. Tetrakis (triphenylphosphine) palladium (0) (0.35 g, 0.3 mmol) was added,A 1M aqueous potassium carbonate solution (150 mL) was added and the mixture was heated to reflux.After 10 hours of reaction,The reaction was cooled to room temperature.Extracted with water and ethyl acetate, dried over anhydrous magnesium sulfate, treated with activated charcoal,After celite filtration, And concentrated under reduced pressure. The concentrate was then separated into a silica gel column (hexane: methylene chloride = 1: 1) to obtain a white solid compound 4 (12 g, yield: 72%).

Reference： [1]Current Patent Assignee: ALPHA CHEM CO LTD - KR2017/131112, 2017, A Location in patent: Paragraph 0092; 0093; 0100; 0101

26
[ 912824-84-1 ]
C₂₇H₁₅BrS [ No CAS ]
C₃₉H₂₂S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In tetrahydrofuran; water for 10h; Reflux;	2 Preparation of Compound 5 To a 1000 mL three-neck round bottom flask was added the compound20 g (44.3 mmol) of 3-C and 15.12 g (48.7 mmol) of compound 5-A,400 mL of tetrahydrofuran is added.0.51 g (0.44 mmol) of tetrakis (triphenylphosphine) palladium (0) was added,200 ml of a 1M potassium carbonate aqueous solution is added and the mixture is refluxed for 10 hours.After completion of the reaction, the reaction product is cooled to room temperature.Extracted with water and ethyl acetate, dried over anhydrous magnesium sulfate,Concentrate under reduced pressure. After concentration, the silica gel column (Hexane: methylene chloride = 5: 1)To obtain 14.5 g of a solid compound 5 (yield: 59%).

Reference： [1]Current Patent Assignee: ALPHA CHEM CO LTD - KR2018/7940, 2018, A Location in patent: Paragraph 0133-0136

27
[ 912824-84-1 ]
3-bromo-1,8-dimethyl-9H-carbazole [ No CAS ]
C₂₆H₁₉NS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	With palladium diacetate; potassium carbonate; tris-(o-tolyl)phosphine In ethanol; water; toluene at 90℃; for 8h; Inert atmosphere;	2-1 Synthesis of Intermediate D-5 1.2 g (4.2 mmol) of Intermediate D-3 (3-bromo-1,8-dimethyl-9H-carbazole) (5.0 mmol) of 2- (dibenzo [b, d] thiophen-4-yl) -4,4,5,5-tetramethyl-1,3,2-dioxaborolane, 25 mg (0.11 mmol) of palladium (II) acetate, 0.16 g (0.53 mmol) of tri (ortho-tolyl) phosphine was placed in a 100 mL three-necked flask, and the inside of the flask was purged with nitrogen. To this mixture were added 25 mL of toluene, 10 mL of 2 mol / L potassium carbonate aqueous solution and 1 mL of ethanol. After nitrogen bubbling of this mixture for 30 minutes, Followed by stirring at 90 ° C. for 8 hours. After stirring, the mixture was transferred to a 200 mL beaker, 70 mL of toluene and 50 mL of water were added and stirred. After stirring, the organic layer and the aqueous layer were separated. The organic layer was suction filtered through Celite and silica gel to obtain a filtrate. The resulting filtrate was concentrated and purified by silica gel column chromatography. A mixed solvent of chloroform: hexane = 1: 1 was used as a developing solvent. The resulting fraction was concentrated and dried to give a white powdered solid (Intermediate D-5) Was obtained in a yield of 1.3 g in a yield of 81%.

Reference： [1]Current Patent Assignee: KYULUX, INC. - JP2017/222623, 2017, A Location in patent: Paragraph 0094; 0095

28
[ 512-56-1 ]
[ 912824-84-1 ]
[ 7372-88-5 ]

Yield	Reaction Conditions	Operation in experiment
78%	With copper(l) iodide; lithium iodide; lithium tert-butoxide at 50℃; for 16h; Inert atmosphere;

Reference： [1]He, Zhi-Tao; Li, Haoquan; Haydl, Alexander M.; Whiteker, Gregory T.; Hartwig, John F. [Journal of the American Chemical Society, 2018, vol. 140, # 49, p. 17197 - 17202]

29
[ 912824-84-1 ]
[ 74-88-4 ]
[ 7372-88-5 ]

Yield	Reaction Conditions	Operation in experiment
88%	With C₂₁H₃₀ClNPPd; potassium <i>tert</i>-butylate In tert-Amyl alcohol at 65℃; for 18h; Sealed tube; Inert atmosphere; Glovebox;

Reference： [1]Haydl, Alexander M.; Hartwig, John F. [Organic Letters, 2019, vol. 21, # 5, p. 1337 - 1341]

30
[ 912824-84-1 ]
4,4,5,5-tetramethyl-2-(phenanthren-4-yl)-1,3,2-dioxaborolane [ No CAS ]
[ 133753-43-2 ]
5-(dibenzothiophen-4-yl)-3-(naphthalen-4-yl)-9H-carbazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 2-(dibenzo[b,d]thiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3,5-dibromo-9H-carbazole With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In ethanol; water; toluene at 85℃; for 12h; Inert atmosphere; Stage #2: 4,4,5,5-tetramethyl-2-(phenanthren-4-yl)-1,3,2-dioxaborolane In ethanol; water; toluene at 85℃; for 12h; Inert atmosphere;	15.1 1) In a 500ml three-neck bottle,Add 4,6-dibromo-9H-indazole (32.50 g, 100 mmol),Dibenzothiophenyl-4-borate (31.02g, 100mmol),Potassium carbonate (27.64 g, 200 mmol), 150 g of toluene, 75 g of ethanol,75g water, tetrakis(triphenylphosphine)palladium was added under the protection of N2, and reacted at 85 ° C for 12 h.The TLC monitors the completion of the reaction and begins to cool down. After falling to room temperature,Add phenanthryl-4-borate (39.63 g, 100 mmol) to a three-necked flask.The reaction was carried out at 85 ° C for 12 h, and the reaction was completed by TLC.After cooling to room temperature, the reaction solution was washed twice with water (200 ml).The organic phase is obtained by liquid separation, decolorized by adding activated carbon, and filtered.The solvent was distilled off under reduced pressure, and then recrystallized twice with ethyl acetate.Drying under vacuum gave the intermediate 5-(dibenzothiophen-4-yl)-3-(naphthalen-4-yl)-9H-indazole.

Reference： [1]Current Patent Assignee: WUHAN SHANGSAI OPTOELECTRONICS TECHNOLOGY CO LTD - CN109810120, 2019, A Location in patent: Paragraph 0178-0180

31
[ 912824-84-1 ]
C₂₂H₁₃NS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / tetrahydrofuran; water / 80 °C 2: triphenylphosphine / 1,2-dichloro-benzene / 200 °C

Reference： [1]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - KR2020/40030, 2020, A

32
[ 912824-84-1 ]
[ 4185-62-0 ]
C₂₂H₁₃NO₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In tetrahydrofuran; water at 80℃;	1.4.8.2 (2) Synthesis of Sub 4-56b After dissolving Sub 4-56a (47.1 g, 152 mmol) obtained in the above synthesis in THF (759 mL), 2-bromo-1-nitronaphthalene (38.3 g, 152 mmol), K 2 CO 3 (63.0 g, 456 mmol) , Pd (PPh 3 ) 4 (10.5 g, 9.12 mmol), water (380 mL) was added and stirred at 80 ° C. After the reaction was completed, extracted with CH 2 Cl 2 and water, the organic layer was dried over MgSO 4 and concentrated. Thereafter, the resulting compound was recrystallized after applying a silica gel column to obtain 42.7 g of product (yield: 79%).

Reference： [1]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - KR2020/40030, 2020, A Location in patent: Paragraph 0225; 0517; 0600-0601; 0605-0606; 0701

33
[ 912824-84-1 ]
[ 83-53-4 ]
C₂₂H₁₃BrS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In ethanol; water; toluene Reflux;	5.2 2) Preparation of compound 5-2 30g (96.71mmol, 1eq) of compound 5-1 in a 3L round flask And 1,4-dibromonaphthalene 41.2 g (145.06 mmol, 1.5eq), Pd(pph3)4 5.6g (4.83mmol, 0.05eq), K2CO3 40.1 g (290.12 mmol, 3eq) And added Toluene/EtOH/H2O 1L/200ml/200ml and stirred under reflux. After the reaction was completed, the mixture was extracted with CH2Cl2/H2O, and the CH2Cl2 layer was dried over MgSO4. Silica-gel column purification gave 28.1 g of compound 5-2 in 75% yield.

Reference： [1]Current Patent Assignee: SOULBRAIN CO.,LTD. - KR2020/68398, 2020, A Location in patent: Paragraph 0233; 0238-0241

34
[ 912824-84-1 ]
C₄₄H₂₈N₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / toluene; ethanol; water / Reflux 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 1,4-dioxane / Reflux 3: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / toluene; ethanol; water / Reflux

Reference： [1]Current Patent Assignee: SOULBRAIN CO.,LTD. - KR2020/68398, 2020, A

35
[ 912824-84-1 ]
C₂₈H₂₅BO₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / toluene; ethanol; water / Reflux 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 1,4-dioxane / Reflux

Reference： [1]Current Patent Assignee: SOULBRAIN CO.,LTD. - KR2020/68398, 2020, A

36
[ 912824-84-1 ]
C₃₈H₂₄N₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / toluene; ethanol; water / Reflux 2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 1,4-dioxane / Reflux 3: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / toluene; ethanol; water / Reflux

Reference： [1]Current Patent Assignee: SOULBRAIN CO.,LTD. - KR2020/68398, 2020, A

37
[ 912824-84-1 ]
C₂₄H₁₇BrN₂ [ No CAS ]
8-(dibenzo[b,d]thiophen-4-yl)-N,N-diphenyl-9H-carbazol-3-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
32 g	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In ethanol; water; toluene at 100℃; for 8h;	89 Synthesis of 1-(dibenzo[b,d]furan-4-yl)-9H-carbazole General procedure: 1-bromo-9H-carbazole (50g, 203mmol), 2-(dibenzo[b,d]furan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane ( 65.7g, 223mmol), K2CO3 (56.1g, 406mmol), Pd(PPh3)4 (11.7g, 10.15mmol) and 200ml/200ml/40ml of Toluene/EtOH/H2O were added and stirred at 100° C. for 8 hours. After completion of the reaction, the mixture was extracted with methylene chloride, concentrated under reduced pressure, and then 59.5 g (88%) of the target compound was obtained by column chromatography.

Reference： [1]Current Patent Assignee: SOLUS ADVANCED MATERIALS CO LTD - KR2020/76003, 2020, A Location in patent: Paragraph 0120; 0145; 0646-0650

38
[ 912824-84-1 ]
C₃₆H₂₅BrN₂ [ No CAS ]
N,N-di([1,1'-biphenyl]-4-yl)-8-(dibenzo[b,d]thiophen-4-yl)-9H-carbazol-3-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
38 g	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In ethanol; water; toluene at 100℃; for 8h;	90 Synthesis of 1-(dibenzo[b,d]furan-4-yl)-9H-carbazole General procedure: 1-bromo-9H-carbazole (50g, 203mmol), 2-(dibenzo[b,d]furan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane ( 65.7g, 223mmol), K2CO3 (56.1g, 406mmol), Pd(PPh3)4 (11.7g, 10.15mmol) and 200ml/200ml/40ml of Toluene/EtOH/H2O were added and stirred at 100° C. for 8 hours. After completion of the reaction, the mixture was extracted with methylene chloride, concentrated under reduced pressure, and then 59.5 g (88%) of the target compound was obtained by column chromatography.

Reference： [1]Current Patent Assignee: SOLUS ADVANCED MATERIALS CO LTD - KR2020/76003, 2020, A Location in patent: Paragraph 0120; 0151; 0652-0656

39
[ 912824-84-1 ]
C₃₉H₂₉BrN₂ [ No CAS ]
N-([1,1'-biphenyl]-4-yl)-8-(dibenzo[b,d]thiophen-4-yl)-N-(9,9-dimethyl-9H-fluoren-2-yl)-9H-carbazol-3-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
35 g	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In ethanol; water; toluene at 100℃; for 8h;	91 Synthesis of 1-(dibenzo[b,d]furan-4-yl)-9H-carbazole General procedure: 1-bromo-9H-carbazole (50g, 203mmol), 2-(dibenzo[b,d]furan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane ( 65.7g, 223mmol), K2CO3 (56.1g, 406mmol), Pd(PPh3)4 (11.7g, 10.15mmol) and 200ml/200ml/40ml of Toluene/EtOH/H2O were added and stirred at 100° C. for 8 hours. After completion of the reaction, the mixture was extracted with methylene chloride, concentrated under reduced pressure, and then 59.5 g (88%) of the target compound was obtained by column chromatography.

Reference： [1]Current Patent Assignee: SOLUS ADVANCED MATERIALS CO LTD - KR2020/76003, 2020, A Location in patent: Paragraph 0120; 0157; 0658-0662

40
[ 912824-84-1 ]
C₃₂H₂₁BrN₂ [ No CAS ]
8-(dibenzo[b,d]thiophen-4-yl)-N,N-di(naphthalen-2-yl)-9H-carbazol-3-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
41 g	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In ethanol; water; toluene at 100℃; for 8h;	92 Synthesis of 1-(dibenzo[b,d]furan-4-yl)-9H-carbazole General procedure: 1-bromo-9H-carbazole (50g, 203mmol), 2-(dibenzo[b,d]furan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane ( 65.7g, 223mmol), K2CO3 (56.1g, 406mmol), Pd(PPh3)4 (11.7g, 10.15mmol) and 200ml/200ml/40ml of Toluene/EtOH/H2O were added and stirred at 100° C. for 8 hours. After completion of the reaction, the mixture was extracted with methylene chloride, concentrated under reduced pressure, and then 59.5 g (88%) of the target compound was obtained by column chromatography.

Reference： [1]Current Patent Assignee: SOLUS ADVANCED MATERIALS CO LTD - KR2020/76003, 2020, A Location in patent: Paragraph 0120; 0163; 0664-0668

41
[ 912824-84-1 ]
C₃₄H₂₃BrN₂ [ No CAS ]
N-([1,1'-biphenyl]-4-yl)-8-(dibenzo[b,d]thiophen-4-yl)-N-(naphthalen-2-yl)-9H-carbazol-3-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45 g	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In ethanol; water; toluene at 100℃; for 8h;	93 Synthesis of 1-(dibenzo[b,d]furan-4-yl)-9H-carbazole General procedure: 1-bromo-9H-carbazole (50g, 203mmol), 2-(dibenzo[b,d]furan-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane ( 65.7g, 223mmol), K2CO3 (56.1g, 406mmol), Pd(PPh3)4 (11.7g, 10.15mmol) and 200ml/200ml/40ml of Toluene/EtOH/H2O were added and stirred at 100° C. for 8 hours. After completion of the reaction, the mixture was extracted with methylene chloride, concentrated under reduced pressure, and then 59.5 g (88%) of the target compound was obtained by column chromatography.

Reference： [1]Current Patent Assignee: SOLUS ADVANCED MATERIALS CO LTD - KR2020/76003, 2020, A Location in patent: Paragraph 0120; 0169; 0670-0674

42
[ 912824-84-1 ]
C₄₈H₃₂N₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / toluene; ethanol; water / 8 h / 100 °C 2: XPhos; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / 5,5-dimethyl-1,3-cyclohexadiene / 24 h / 120 °C

Reference： [1]Current Patent Assignee: SOLUS ADVANCED MATERIALS CO LTD - KR2020/76003, 2020, A

43
[ 912824-84-1 ]
C₄₈H₃₀N₂OS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / toluene; ethanol; water / 8 h / 100 °C 2: XPhos; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / 5,5-dimethyl-1,3-cyclohexadiene / 24 h / 120 °C

Reference： [1]Current Patent Assignee: SOLUS ADVANCED MATERIALS CO LTD - KR2020/76003, 2020, A

44
[ 912824-84-1 ]
[ 589-87-7 ]
[ 530402-77-8 ]

Yield	Reaction Conditions	Operation in experiment
76%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 80℃; for 12h;	General procedure: Sub 1-1-1 (18.1 g, 80 mmol), Sub 1-2-1 (29.6 g, 80 mmol), K2CO3 (19.3 g, 140 mmol) and Pd(PPh3)4 (2.8 g, 2.4 mmol) in a round bottom flask were dissolved in THF and water. The solution was refluxed at 80□ for 12 hours. When the reaction was completed, the reaction product was cooled to room temperature, extracted with CH2Cl2 and washed with water. The organic layer was dried with MgSO4 and concentrated. Thereafter, the concentrate was applied to silica gel column to obtain 23.6 g (yield: 68%) of the product.

Reference： [1]Patent: US2020/231581,2020,A1 .Location in patent: Paragraph 0094-0095; 0110-0111

45
[ 912824-84-1 ]
3-bromo-3′-iodo-1,1′-biphenyl [ No CAS ]
[ 1356850-38-8 ]

Yield	Reaction Conditions	Operation in experiment
76%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In tetrahydrofuran; water at 80℃; for 12h;	Synthesis Example of Sub 1(1) General procedure: Sub 1-1-1 (18.1 g, 80 mmol), Sub 1-2-1 (29.6 g, 80 mmol), K2CO3 (19.3 g, 140 mmol) and Pd(PPh3)4 (2.8 g, 2.4 mmol) in a round bottom flask were dissolved in THF and water. The solution was refluxed at 80□ for 12 hours. When the reaction was completed, the reaction product was cooled to room temperature, extracted with CH2Cl2 and washed with water. The organic layer was dried with MgSO4 and concentrated. Thereafter, the concentrate was applied to silica gel column to obtain 23.6 g (yield: 68%) of the product.

Reference： [1]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - US2020/231581, 2020, A1 Location in patent: Paragraph 0094-0095; 0113-0114

46
[ 912824-84-1 ]
C₁₈H₁₂BrI [ No CAS ]
C₃₀H₁₉BrS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In tetrahydrofuran; water at 80℃; for 12h;	Synthesis Example of Sub 1(1) General procedure: Sub 1-1-1 (18.1 g, 80 mmol), Sub 1-2-1 (29.6 g, 80 mmol), K2CO3 (19.3 g, 140 mmol) and Pd(PPh3)4 (2.8 g, 2.4 mmol) in a round bottom flask were dissolved in THF and water. The solution was refluxed at 80□ for 12 hours. When the reaction was completed, the reaction product was cooled to room temperature, extracted with CH2Cl2 and washed with water. The organic layer was dried with MgSO4 and concentrated. Thereafter, the concentrate was applied to silica gel column to obtain 23.6 g (yield: 68%) of the product.

Reference： [1]Current Patent Assignee: DUK SAN NEOLUX CO., LTD. - US2020/231581, 2020, A1 Location in patent: Paragraph 0094-0095; 0116-0117

47
[ 912824-84-1 ]
C₃₆H₃₁Br₂N₅ [ No CAS ]
C₆₀H₄₅N₅S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In ethanol; water; toluene at 85℃; for 24h; Inert atmosphere;

Reference： [1]Feng, Teng; Feng, Wei; Li, Feiyang; Li, Mingdang; Liu, Shujuan; Xu, Yunjian; Zhao, Menglong; Zhao, Qiang [Inorganic Chemistry, 2020, vol. 59, # 24, p. 17826 - 17833]

48
[ 16807-11-7 ]
[ 912824-84-1 ]
1-(dibenzo[b,d]thiophen-4-yl)-9H-carbazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate In tetrahydrofuran; water at 80℃; for 8h; Inert atmosphere;	8 Synthesis Example 1: Synthesis of Intermediate I-1 General procedure: Will be purchased from P&H Tech Co., Ltd. (http://www.phtech.co.kr/)4,4,5,5-tetramethyl-2-(triphenylene-2-yl)-1,3,2-dioxaborolane (100g, 282mmol) dissolved in 0.1L Tetrahydrofuran (THF) was added under nitrogen and purchased from Tokyo Chemical Industry Co. Ltd. (http://www.tcichemicals.com/)2,4-dichloro-6-phenyl-1,3,5-triazine (95.7g, 423mmol) and tetrakis(triphenylphosphine)palladium (2.72g, 2.86mmol), then stirred. Subsequently, a saturated aqueous solution of potassium carbonate (97.4 g, 705 mmol) was added thereto, and then heated to reflux at 80°C for 8 hours. When the reaction was completed, water was added to the reaction solution, and the mixture was extracted with dichloromethane (DCM), treated with anhydrous magnesium sulfate to remove moisture, filtered, and concentrated under reduced pressure. The resulting residue was separated and purified by flash column chromatography to obtain Intermediate I-1 (76.6 g, 65%).

Reference： [1]Current Patent Assignee: SAMSUNG SDI CO.,LTD. - CN112592333, 2021, A Location in patent: Paragraph 0106-0109; 0149-0154

49
[ 912824-84-1 ]
C₂₄H₁₇BrClN [ No CAS ]
C₃₆H₂₄ClNS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With palladium diacetate; caesium carbonate; XPhos In ethanol; water; toluene at 120℃; for 3h; Inert atmosphere; Microwave irradiation;	General procedure: (3) In a nitrogen atmosphere, add 8.88 mol of intermediate D19 and 7.40 mol of intermediate C20 to a 250ml three-necked flask, and dissolve with a 3:1:1 mixed solution of toluene, water and ethanol;Then add 0.012mol Pd(OAc)2, 7.21mmol Cs2CO3 and 14.42mmol Xphos;Under 120°C, microwave reaction for 3 hours.After the reaction, the organic layer was extracted with dichloromethane, dried with anhydrous MgSO4, and further separated and purified by column chromatography to obtain intermediate A19.

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN113135928, 2021, A Location in patent: Paragraph 0064; 0067; 0068; 0071

50
[ 132034-89-0 ]
[ 73183-34-3 ]
[ 912824-84-1 ]

Yield	Reaction Conditions	Operation in experiment
70%	With silver fluoride In acetonitrile at 20℃; Sealed tube; UV-irradiation; Inert atmosphere;	2.3. General procedure for the photo-driven reactions General procedure: To a 10 mL Pyrex reaction vial were added 20 mg of organichalide, 2.5 eq of B2pin2, 20 mg of silver(I) salt and 2.0 mL of MeCN. n-C12H26 was added as an internal standard of GC as necessary. Thevial was sealed with a butyl rubber stopper and then purged withN2. The vial was half immersed in a water bath to maintain roomtemperature and irradiated from the side. After every certain interval,ca. 1.0 μL of the solution was withdrawn and analysed with GCor GC-MS to check the products and the reaction kinetics. To isolatethe products, the dispersion was filtered with celite and thenthe filtrate was purified by column chromatography. For thegram-scale reaction, 1.0 g of 1, 2.5 eq of B2pin2 and 1.0 g of AgFwere dispersed in 60 mL of MeCN. The reaction was performedon the building roof for sunlight irradiation from 10:00 to 15:00.The ambient temperature was 25 - 35 °C.

Reference： [1]Cui, Enxin; Qiao, Dan; Li, Haibin; Guo, Lirong; Tung, Chen-Ho; Wang, Yifeng [Journal of Catalysis, 2021, vol. 402, p. 255 - 263]

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P321
P322
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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Physical hazards
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H200	Unstable explosive
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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
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H312	Harmful in contact with skin
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H314	Causes severe skin burns and eye damage
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H370	Causes damage to organs
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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. 912824-84-1 ] {[proInfo.proName]}

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[ 912824-84-1 ] Synthesis Path-Downstream 1~50

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