10016-52-1|2,8-Dibromodibenzo[b,d]furan| Ambeed

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Quality Control of [ 10016-52-1 ] Purity: 97% SDS Specification

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Product Details of [ 10016-52-1 ]

CAS No. :	10016-52-1
Formula :	C₁₂H₆Br₂O
M.W :	325.98
SMILES Code :	BrC1=CC=C(OC2=CC=C(Br)C=C23)C3=C1
MDL No. :	MFCD00093683
InChI Key :	UFCZRCPQBWIXTR-UHFFFAOYSA-N
Pubchem ID :	82290

Safety of [ 10016-52-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P280-P305+P351+P338

Computational Chemistry of [ 10016-52-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	15
Num. arom. heavy atoms	13
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	1.0
Num. H-bond donors	0.0
Molar Refractivity	69.12
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	13.14 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	3.1
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	5.78
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	5.11
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	4.16
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	4.75
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	4.58

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-6.14
Solubility	0.000234 mg/ml ; 0.000000718 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Poorly soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-5.83
Solubility	0.000488 mg/ml ; 0.0000015 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-6.64
Solubility	0.0000743 mg/ml ; 0.000000228 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Poorly soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	Yes
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-4.18 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	1.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.59

Application In Synthesis of [ 10016-52-1 ]

* 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 [ 10016-52-1 ]

[ 10016-52-1 ] Synthesis Path-Downstream 1~35

1
[ 10016-52-1 ]
[ 75-36-5 ]
1-(2,8-dibromo-dibenzofuran-3-yl)-ethanone [ No CAS ]

References: [1]Journal of the American Chemical Society,1939,vol. 61,p. 2836,2842.

2
[ 10016-52-1 ]
[ 84761-82-0 ]
[ 67733-57-7 ]

References: [1]Bulletin of the Chemical Society of Japan,1941,vol. 16,p. 7,10.
Chemisches Zentralblatt,1941,vol. 112,p. 880.

3
[ 10016-52-1 ]
[ 58841-71-7 ]

References: [1]Journal of the American Chemical Society,1944,vol. 66,p. 798,800.

4
[ 10016-52-1 ]
[ 67733-57-7 ]
[ 617707-89-8 ]

References: [1]Bulletin of the Chemical Society of Japan,1941,vol. 16,p. 7,10.
Chemisches Zentralblatt,1941,vol. 112,p. 880.

5
[ 10016-52-1 ]
[ 5001-62-7 ]

References: [1]Journal of the American Chemical Society,1939,vol. 61,p. 1365,1369.

6
[ 10016-52-1 ]
[ 667931-04-6 ]
[ 667931-86-4 ]

References: [1]Bulletin of the Chemical Society of Japan,1942,vol. 17,p. 76,81, 83.

7
[ 10016-52-1 ]
[ 667931-86-4 ]

References: [1]Bulletin of the Chemical Society of Japan,1942,vol. 17,p. 76,81, 83.

8
[ 10016-52-1 ]
[ 667931-54-6 ]

9
[ 10016-52-1 ]
[ 667930-53-2 ]

References: [1]Bulletin of the Chemical Society of Japan,1942,vol. 17,p. 76,81, 83.
[2]Bulletin of the Chemical Society of Japan,1942,vol. 17,p. 76,81, 83.
[3]Bulletin of the Chemical Society of Japan,1942,vol. 17,p. 76,81, 83.
[4]Bulletin of the Chemical Society of Japan,1942,vol. 17,p. 76,81, 83.
[5]Bulletin of the Chemical Society of Japan,1942,vol. 17,p. 76,81, 83.

10
[ 132-64-9 ]
[ 10016-52-1 ]

Yield	Reaction Conditions	Operation in experiment
87%	With bromine; In acetic acid; at 120℃; for 6h;Inert atmosphere;	To a round bottom flask, Diphenylene-oxide (8.40 g, 50 mmol), bromine (2.6 mL) dissolved in 30 mL glacial acetic acid were added. The resultant suspension was heating for 6 h under nitrogen at 120 C. After cooling to 25 C, the intermediate product 2 was recovered by filtration and recrystallization in acetic acid and vacuum drying as a white solid (12.2 g, 75%). 1H NMR (400 MHz,CDCl3) d (ppm): 8.03 (s, 2H), 7.58 (d, J 8.0 Hz, 2H), 7.44 (d, J 8 Hz,2H) (Fig. S27) [46]. To a solution of 2 (0.324 g, 1.0 mmol) and 4-([2,2': 6', 2''- terpyridyl]-4'-) - benzene boric acid (0.88 g,2.50 mmol) in THF (100 mL), aqueous NaOH (160 mg, 4.0 mmol) was added. The mixture was degassed for 10 min, then Pd(PPh3)4(115 mg, 0.10 mmol) was added. Following the procedure L1, thepure product L2was obtained as a white solid (0.55 g, 70%).
78%	With bromine; In chloroform; at 0 - 20℃;Inert atmosphere;	Under a N2 atmosphere, bromine (1.4 ml, 27.3 mmol) was added dropwise at 0 C to a solution of dibenzofuran (2.0 g, 11.9 mmol) in chloroform (20 mL). After the addition, the reaction mixture was allowed to warm up to room temperature and stirred overnight. Then the reaction mixture was quenched with water and extracted with CH2Cl2 (3×30 mL). The organic layer was dried over anhydrous Na2SO4, filtered and evaporated to dryness. The resulted crude product was purified by column chromatography on silica gel using petroleum ether/CH2Cl2 (10/1, v/v) as eluent to afford white powder (3.0 g, 78%). 1H NMR (400 MHz, CDCl3): delta (ppm) 7.44 (d, J = 8.8 Hz, 2H), 7.57 (dd, J = 2 Hz, 2H), 8.02 (d, J = 2 Hz, 2H).
75.7%	With bromine; In dichloromethane; at 0 - 20℃;Inert atmosphere;	To a mixture of dibenzo(b,d)furan (4g, 23.8 mmol) and CH2CI2 (100 ml), was added bromine (3.66 ml, 71 .4 mmol) at 0C under nitrogen atmosphere. The reactionmixture was stirred at room temperature overnight. The organic layer was collectedand concentrated in vacuo to yield a solid product. The product obtained wasrecrystallized using CH2CI2 to afford compound (Example 14-1)asawhite solid (5.85g, 75.7%)

75.07%	With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 25℃; for 5h;	(10 g, 59 mmol, 1.0 eq) was dissolved in 30 ml of dimethylformamide and slowly added at 25 C to a flask in which 30 ml of dibenzo [b, d] furan was dissolved in 30 ml of dimethylformamide, followed by addition of n-bromosuccinimide (21.69 g, 121 mmol, 2.05 eq) do.After 5 hours of reaction, the reaction mixture was precipitated with 200 ml of distilled water, filtered and dried to obtain 14.55 g of the title compound (yield: 75.07%).
65%	With bromine; In dichloromethane; at 0 - 20℃; for 12.7h;Inert atmosphere;	(1) Synthesis of Compound (291-a) [0252] [0253] Into a three-necked flask, 168.1 g (1000 mmol) of dibenzofuran and 1600 ml of dichloromethane were charged, and the reaction vessel was cooled to 0 C in a nitrogen atmosphere. After adding 125 ml of a dichloromethane solution of 255.8 g of bromine dropwise into the reaction vessel over 40 min, the contents were stirred at room temperature for 12 h. After the reaction, the reaction vessel was cooled to 0 C and then 500 ml of water and 100 ml of a 20% aqueous solution of NaHSO4 were added. The resultant solution was extracted with several portions of dichloromethane in a separatory funnel. The extract was washed with 300 ml of a I N aqueous solution of sodium hydroxide, dried over anhydrous magnesium sulfate, filtered, and concentrated. The concentrate was dispersed in hexane for washing, to obtain a white solid. [0254] The yield was 212 g and the percent, yield was 65%.
65%	With bromine; In dichloromethane; at 0 - 20℃; for 12h;Inert atmosphere;	(1) Synthesis of compound (140-a) [0243] [0244] In a three-neck flask, 168.1g (1000 mmol) of dibenzofuran and 1600 ml of dichloromethane were placed. The reactor was cooled to 0C in a nitrogen atmosphere. To the reactor, 125 mL of a dichloromethane solution of 255.8g of bromine was added dropwise over 40 minutes, and the resultant was stirred at room temperature for 12 hours. [0245] After completion of the reaction, the reactor was cooled to 0C. 500 mL of water was added, and further, 100 ml of a 20% aqueous NaHSO4 solution was added. The sample solution was transferred to a separating funnel, and extracted with dichloromethane several times. The resultant was washed with 300 ml of a 1 N aqueous sodium hydroxide solution and dried with anhydrous magnesium sulfate, filtrated and concentrated. The resulting product was washed by dispersing in hexane, whereby white solids were obtained. The yield was 212g (65%).
40%	With bromine; In tetrachloromethane; chloroform; at 20℃; for 168h;	In a 500 mL three-neck flask were put 8.4 g (50 mmol) of dibenzofuran and 100 mL of carbon tetrachloride. A solution prepared by dissolving 17 g (110 mmol) of bromine in 50 mL of chloroform was dripped through a dropping funnel into the three-neck flask over about 20 minutes. Then, this solution was stirred at room temperature for 7 days. After that, this solution was washed with a saturated solution of sodium hydrogen carbonate, an aqueous solution of sodium thiosulfate and saturated brine. The organic layer was dried with magnesium sulfate, and this mixture was gravity filtered. The resulting filtrate was concentrated, and the obtained solid was recrystallized from chloroform. Accordingly, 6.4 g of a white powder was obtained in 40 % yield, which was the substance to be produced.
38%	With bromine; In acetic acid; at 75℃; for 3h;	1a) 2,8-Dibromodibenzofuran Bromine (92.6 g, 0.58 mol) in acetic acid (54 g) is added at 75 C. to a solution of dibenzofuran (23.2 g, 0.14 mol) in acetic acid (232 g). The mixture is then stirred at 75 C. for 3 hours. The reaction mixture is cooled to room temperature and poured into H2O. The orange solid is washed with Na2S2O3 aq. and H2O. The crude product is then purified by recrystallization from n-hexane, wherein the pure product is obtained as a white solid (38% yield; mp.: 226 C.). 1H-NMR (CDCl3, ppm): 7.65 (d, 2H), 7.59 (dd, 2H), 8.03 (d, 2H).
32%	With bromine; acetic acid; In water; toluene;	(1) Synthesis of 2,8-dibromodibenzofuran A three-necked flask was charged with dibenzofuran (100.91 g, 600 mmol) and 300 ml of AcOH and the contents were heated to 40 C. Then, a solution of Br2 (191.8 g, 1200 mmol)/AcOH 300 ml was added dropwise. After stirring for 9 h at 40 C., the mixture was refluxed for 6 h. After the reaction, the reaction production solution was cooled to room temperature and added with 600 ml of water. The precipitate collected by filtration was dissolved in toluene. The resultant solution was dried over anhydrous magnesium sulfate, filtrated and concentrated. The obtained solid product was recrystallized from hexane five times to obtain the titled compound (62.83 g, 32% yield).
	With bromine; In acetic acid; at 20℃;Reflux; Inert atmosphere;	A 250 ml round bottom flask containing 8.4 g (50 mmol) of dibenzofuran dissolved in 100 ml of glacial acetic acid wasequipped with an addition funnel. Bromine 5.13 ml (100 mmol) in 30 ml of glacial acetic acid was added dropwise via the addition funnel to the dibenzofuran under constant stirring. This reaction mixture was stirred at room temperature for 4 h. It was then refluxed for 6 h, cooled. The solid was then collected by filtration and washed with three 100 ml portions of water. Recrystallization from 100 ml of acetic anhydride obtained 12.2 g (75%) pure 2,8-dibromodibenzofuran (1) as a white solid
	With bromine; In chloroform; at 25℃; for 48h;	[0001082] To a solution of Compound 302A (1 g, 0.59 mmol) in CHC13 (6 mL) was added bromine (0.68 mL, 13.26 mmol) at 0 C. The mixture was stirred at 25 C for 48 h. It was poured into aq. Na2S203 (50 mL) and extracted with ethyl acetate (20 mL x 3). The combined organic layers were washed with brine (30 mL), dried over anhydrous sodium sulfate, and concentrated in vacuo to furnish the crude product. It was recrystallized from methanol to give Compound 302B.

References: [1]Tetrahedron,2019,vol. 75,p. 2400 - 2405.
[2]Organic Letters,2010,vol. 12,p. 3438 - 3441.
[3]Journal of Organometallic Chemistry,2019,vol. 895,p. 28 - 36.
[4]New Journal of Chemistry,2015,vol. 39,p. 2096 - 2105.
[5]Patent: WO2016/172255,2016,A1 .Location in patent: Page/Page column 101; 102.
[6]Patent: KR101638767,2016,B1 .Location in patent: Paragraph 0117-0120.
[7]Patent: EP2711363,2014,A1 .Location in patent: Paragraph 0252; 0253; 0254.
[8]Patent: EP2757101,2014,A1 .Location in patent: Paragraph 0243-0245.
[9]Patent: JP6074766,2017,B2 .Location in patent: Paragraph 0036-0037.
[10]Patent: EP2330102,2011,A1 .Location in patent: Page/Page column 72.
[11]Patent: US2009/131673,2009,A1 .Location in patent: Page/Page column 8.
[12]Journal of Medicinal Chemistry,1985,vol. 28,p. 1728 - 1740.
[13]Patent: US2009/17330,2009,A1 .
[14]Justus Liebigs Annalen der Chemie,1871,vol. 159,p. 210.
[15]Bulletin of the Chemical Society of Japan,1941,vol. 16,p. 7,10.
Chemisches Zentralblatt,1941,vol. 112,p. 880.
[16]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2011,vol. 83,p. 242 - 249.
[17]Patent: WO2015/42397,2015,A1 .Location in patent: Paragraph 0001082.
[18]Journal of Polymer Science, Part A: Polymer Chemistry,2016,vol. 54,p. 1468 - 1478.
[19]Synthetic Communications,2016,vol. 46,p. 1909 - 1915.

11
[ 86-76-0 ]
[ 10016-52-1 ]

References: [1]Journal of the Chemical Society,1934,p. 716,719.

12
[ 92059-21-7 ]
[ 10016-52-1 ]

References: [1]Journal of the American Chemical Society,1953,vol. 75,p. 4843.

13
[ 34261-55-7 ]
[ 10016-52-1 ]

References: [1]Bulletin of the Chemical Society of Japan,1942,vol. 17,p. 10,20.

14
[ 1041518-56-2 ]
[ 10016-52-1 ]

References: [1]Journal of the Chemical Society,1931,p. 529,533.

15
[ 10016-52-1 ]
[ 119-61-9 ]
2,8-Bis<(ethoxy)diphenylmethyl>dibenzofuran [ No CAS ]

References: [1]Zeitschrift fur Naturforschung, B: Chemical Sciences,1993,vol. 48,p. 521 - 538.

16
[ 10016-52-1 ]
[ 108-95-2 ]
[ 121073-96-9 ]

References: [1]Liebigs Annalen der Chemie,1989,p. 945 - 950.

17
[ 10016-52-1 ]
[ 25295-66-3 ]

References: [1]Journal of Medicinal Chemistry,1985,vol. 28,p. 1728 - 1740.

18
[ 10016-52-1 ]
[ 84761-82-0 ]
[ 84761-81-9 ]

References: [1]Heterocycles,1982,vol. 19,p. 2349 - 2354.

19
[ 132-64-9 ]
[ 10016-52-1 ]
[ 84761-82-0 ]
[ 67733-57-7 ]
[ 84761-80-8 ]

References: [1]Heterocycles,1982,vol. 19,p. 2349 - 2354.

20
[ 132-64-9 ]
[ 10016-52-1 ]
[ 67733-57-7 ]
[ 84761-81-9 ]
[ 84761-80-8 ]

References: [1]Heterocycles,1982,vol. 19,p. 2349 - 2354.
[2]Heterocycles,1982,vol. 19,p. 2349 - 2354.

21
[ 10016-52-1 ]
[ 220204-00-2 ]
3,3'-bis(8-bromo-dibenzofuran-2-yl)-2,2'-dimethoxy-1,1'-binaphthyl [ No CAS ]

References: [1]Monatshefte fur Chemie,1998,vol. 129,p. 1319 - 1327.

22
[ 10016-52-1 ]
[ 544-92-3 ]
[ 232940-82-8 ]

References: [1]European Journal of Medicinal Chemistry,1999,vol. 34,p. 215 - 224.

24
[ 10016-52-1 ]
copper (I)-cyanide [ No CAS ]
[ 232940-82-8 ]

References: [1]Journal of the Chemical Society,1951,p. 625.

26
[ 10016-52-1 ]
[ 1079-66-9 ]
[ 911397-26-7 ]

References: [1]Organic Letters,2006,vol. 8,p. 4211 - 4214.

27
[ 132-64-9 ]
[ 10016-52-1 ]
[ 86-76-0 ]

References: [1]Organic Letters,2006,vol. 8,p. 4211 - 4214.

28
[ 10016-52-1 ]
2,8-bis(diphenylphosphineoxide)dibenzofuran [ No CAS ]

References: [1]Organic Letters,2006,vol. 8,p. 4211 - 4214.

29
[ 10016-52-1 ]
2,8-diamidinodibenzofuran [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,1999,vol. 34,p. 215 - 224.

30
[ 10016-52-1 ]
2,8-di(N-hydroxylamidino)dibenzofuran [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,1999,vol. 34,p. 215 - 224.

31
[ 10016-52-1 ]
2,8-di(2-imidazolin-2-yl)dibenzofuran [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,1999,vol. 34,p. 215 - 224.

32
[ 10016-52-1 ]
2,8-di(N-isopropylamidino)dibenzofuran [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,1999,vol. 34,p. 215 - 224.

33
[ 10016-52-1 ]
dibenzofuran-2,8-dicarboximidic acid diethyl ester; compound with GENERIC INORGANIC NEUTRAL COMPONENT [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,1999,vol. 34,p. 215 - 224.

34
[ 10016-52-1 ]
[ 67733-57-7 ]

References: [1]Heterocycles,1982,vol. 19,p. 2349 - 2354.

35
[ 10016-52-1 ]
[ 83025-60-9 ]

References: [1]Heterocycles,1982,vol. 19,p. 2349 - 2354.

Historical Records

Technical Information

• Alkyl Halide Occurrence • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Preparation of Alkylbenzene • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Vilsmeier-Haack Reaction

Related Functional Groups of
[ 10016-52-1 ]

Bromides

A212767 [50548-45-3]

1-Bromodibenzo[b,d]furan

Similarity: 0.96

A267985 [955959-84-9]

4-(4-Bromophenyl)dibenzo[b,d]furan

Similarity: 0.96

A358371 [66826-78-6]

5-Bromo-2,3-dihydrobenzofuran

Similarity: 0.96

A144917 [201138-91-2]

4,6-Dibromodibenzo[b,d]furan

Similarity: 0.94

A118810 [189035-22-1]

6-Bromo-2,3-dihydrobenzofuran

Similarity: 0.94

Related Parent Nucleus of
[ 10016-52-1 ]

Other Aromatic Heterocycles

A212767 [50548-45-3]

1-Bromodibenzo[b,d]furan

Similarity: 0.96

A267985 [955959-84-9]

4-(4-Bromophenyl)dibenzo[b,d]furan

Similarity: 0.96

A144917 [201138-91-2]

4,6-Dibromodibenzo[b,d]furan

Similarity: 0.94

A122679 [3875-78-3]

6-Bromochroman

Similarity: 0.88

A238227 [941710-30-1]

7-Bromochroman

Similarity: 0.83

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
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

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CAS No.: 10016-52-1

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