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CAS No. : | 15442-91-8 | MDL No. : | MFCD00009664 |
Formula : | C10H10Br4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UTXIKCCNBUIWPT-UHFFFAOYSA-N |
M.W : | 449.80 g/mol | Pubchem ID : | 284971 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 77.79 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.09 cm/s |
Log Po/w (iLOGP) : | 3.13 |
Log Po/w (XLOGP3) : | 4.16 |
Log Po/w (WLOGP) : | 4.66 |
Log Po/w (MLOGP) : | 5.18 |
Log Po/w (SILICOS-IT) : | 5.9 |
Consensus Log Po/w : | 4.61 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.3 |
Solubility : | 0.00224 mg/ml ; 0.00000498 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.87 |
Solubility : | 0.061 mg/ml ; 0.000136 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -7.3 |
Solubility : | 0.0000225 mg/ml ; 0.0000000501 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.06 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅱ |
GHS Pictogram: |
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* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15% | With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane at 77℃; for 0.833333 h; | 1,2,4,5-tetrakis(bromomethyl)benzene (1c) was obtained by the reaction of 1,2,4,5-tetramethylbenzene(2.8 g; 20 mmol) with NBS (14.4 g; 80 mmol) and benzoyl peroxide (1 g; 5.9 mmol) in tetrachloromethane(50 mL). Reagents were heated at 77 °C for 50 min. The precipitate was filtered off under reducedpressure and washed with hot tetrachloromethane. The filtrate was concentrated to small volume andcooled to 4 °C. Crude product was filtrated and purified by crystallization from methanol. Rt< 1 h,white solid (15percent), m.p. 159–160 °C. 1H-NMR (CDCl3) δ: 7.37 ppm (2H, a), 4.60 ppm (8H, b). 13C-NMR(CDCl3) : 137.6 ppm (a), 133.6 ppm (h), 28.7 ppm (b). FT-IR (KBr) νmax: 3026, 2980, 2933, 1504, 1456,1210, 911, 797, 678, 598. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15% | With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; at 77℃; for 0.833333h; | 1,2,4,5-tetrakis(bromomethyl)benzene (1c) was obtained by the reaction of 1,2,4,5-tetramethylbenzene(2.8 g; 20 mmol) with NBS (14.4 g; 80 mmol) and benzoyl peroxide (1 g; 5.9 mmol) in tetrachloromethane(50 mL). Reagents were heated at 77 C for 50 min. The precipitate was filtered off under reducedpressure and washed with hot tetrachloromethane. The filtrate was concentrated to small volume andcooled to 4 C. Crude product was filtrated and purified by crystallization from methanol. Rt< 1 h,white solid (15%), m.p. 159-160 C. 1H-NMR (CDCl3) delta: 7.37 ppm (2H, a), 4.60 ppm (8H, b). 13C-NMR(CDCl3) : 137.6 ppm (a), 133.6 ppm (h), 28.7 ppm (b). FT-IR (KBr) numax: 3026, 2980, 2933, 1504, 1456,1210, 911, 797, 678, 598. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With tetra(n-butyl)ammonium hydroxide; sodium hydroxide; In water; toluene; for 24h;Reflux; Inert atmosphere; Schlenk technique; | Ligand 1,2,4,5-tetrakis((1H-pyrazol-1-yl)methyl)benzene was synthesized with slight modification to a previously reported method [22]. A mixture of 1,2,4,5-tetrakis(bromomethyl)benzene (544.5 mg, 1.21 mmol), pyrazol (362.8 mg, 5.33 mmol), sodium hydroxide 40% (NaOH, 2.5 mL) and tetrabutylammonium hydroxide 40% (TBAH, 1 mL), was refluxed in toluene (14 mL) for 24 h.This dark brown solution was filtered off after addition of 20 mL of water. The pale yellow solid was washed with water and diethylether then dried under vacuum. Yield: 70%. Melting point: 173-175 C. Elemental Anal. Calc. for (C22H22N8)H2O: C, 63.45; N,26.90; H, 5.81. Found: C, 63.28; N, 26.67; H, 5.43%. ESI-MS (CHCl3):(L+) m/z 399.28. IR (KBr, cm1): m(CC) 1633, m(CN) 1514, m(C-H)3121. 1H NMR (DMSO-d6) (ppm) 7.65 (d, 4H, J(Hz) = 2.01); 7.42 (d,4H, J(Hz) = 1.45); 6.63 (s, 2H); 6.23 (t, 4H); 5.38 (s, 8H). 13C NMR(DMSO-d6) (ppm) 139.04 (C30); 135.30 (C1, C2, C4, C5); 130.14(C50); 129.05 (C3, C6); 105.56 (C40); 51.50 (C7). UV-Vis (DMSO)268 nm. e(268 nm, DMSO) = 437 M-1 cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 100℃; for 4h; | 5-Amino-2-phenyl-2H-benzotriazole (Kehrmann, et. [AL.,] Chem. Ber. 1892,25, 899. ), 2.00 g, 9.51 [MMOL,] potassium carbonate, 3.47 g, 25.1 [MMOL,] and 1,2, 4,5- tetrakisbromomethylbenzene, 2.14 [G,] 4.76 [MMOL,] are placed in a 100 [ML] flask with a stir bar. DMF, 40 [ML,] is added and the mixture is heated to [100C.] After 4 hours, a thick yellow precipitate is found and TLC showed only one component with a very low Rf (1: 1 hexanes: ethyl acetate). The flask is cooled and water, 30 ml, is added. The product is filtered and washed several times with water, then with methanol. Remaining volatiles are removed in vacuo to give a yellow solid. Yield, 2.49 g, 4.56 mmol, 96%. Tm = [364C] ; T9 [=167C.] MS [(EL)] : 546 [(M+).] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With tetra(n-butyl)ammonium hydroxide; water; In 1,4-dioxane; at 90℃; for 6h; | To a mixture of <strong>[15442-91-8]1,2,4,5-tetrakis-(bromomethyl)-benzene</strong> (150 g, 0.33 mmol) and 1,4-dioxane (2L) was added a 55% aqueous solution of tetrabutylammonium hydroxide (640 mL) at room temperature, followed by stirring at 90 C. for 6 hours. The reaction mixture was allowed to cool to room temperature, and extracted with ethyl acetate after addition of a 2 N aqueous solution of hydrochloric acid (2L). The organic layer was washed with brine and dried over anhydrous sodium sulfate, and the solvent was distilled away under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate:hexane=1:9) to give the title compound (35 g, 63% yield). 1H-NMR Spectrum (CDCl3) delta (ppm): 5.10 (8H, s), 7.08 (2H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | Example 7 To a stirred solution of 5,5-dimethyl-2-thioxo-[1,3,2]dioxaphosphorinane-2-thiol (9.70 g, 48 mmol) in toluene (110 mL) is added triethylamine (4.80 g, 48 mmol). The mixture is warmed to 45 C. To the resulting mixture is added 1,2,4,6-tetra(bromomethyl)benzene (5.0 g, 11 mmol) and the mixture is heated to reflux for 14 hours. The toluene solution is then filtered, and the precipitate is slurried in saturated aqueous sodium bicarbonate solution (100 mL). The precipitate is filtered, dried to yield a white solid, 2,2',2",2"'-[1,2,4,6-phenylenetetra(methylthio)]tetra[5,5-dimethyl-1,3,2-dioxaphosphorinane]-2,2',2",2"'-sulfide. The yield is 9.4 g (93%). The structure of the product is: The 5% WLT for this material is 281 C. Plaques made from a blend of 2.8% of the product in 97.2% polystyrene have an LOI of 24.3% and an FP-7 value of 5.6 s. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | General procedure: 3a-acetoxy-5b-cholanicacid (200 mg, 0.48 mmol) was dissolved in anhydrous toluene (5 mL), themixture heated for 1 h, and DBU (0.1 mL, 0.62 mmol) was added. The mixturewas heated at reflux for 1 h, followed by the addition of 1,3,5-tris(bromomethyl)benzene (Aldrich) (60 mg, 0.168 mmol) and heating for anadditional 24 h. The mixture was poured onto ice, extracted with toluene(10 mL), and washed with H2O (15 mL) and brine (15 mL), and then dried overanhydrous MgSO4. Evaporation of the solvent and purification of the residueover silica gel (CHCl3/EtOAc, 50:1) gave 123 mg of product 7 (56%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | General procedure: 3a-acetoxy-5b-cholanicacid (200 mg, 0.48 mmol) was dissolved in anhydrous toluene (5 mL), themixture heated for 1 h, and DBU (0.1 mL, 0.62 mmol) was added. The mixturewas heated at reflux for 1 h, followed by the addition of 1,3,5-tris(bromomethyl)benzene (Aldrich) (60 mg, 0.168 mmol) and heating for anadditional 24 h. The mixture was poured onto ice, extracted with toluene(10 mL), and washed with H2O (15 mL) and brine (15 mL), and then dried overanhydrous MgSO4. Evaporation of the solvent and purification of the residueover silica gel (CHCl3/EtOAc, 50:1) gave 123 mg of product 7 (56%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | General procedure: 3a-acetoxy-5b-cholanicacid (200 mg, 0.48 mmol) was dissolved in anhydrous toluene (5 mL), themixture heated for 1 h, and DBU (0.1 mL, 0.62 mmol) was added. The mixturewas heated at reflux for 1 h, followed by the addition of 1,3,5-tris(bromomethyl)benzene (Aldrich) (60 mg, 0.168 mmol) and heating for anadditional 24 h. The mixture was poured onto ice, extracted with toluene(10 mL), and washed with H2O (15 mL) and brine (15 mL), and then dried overanhydrous MgSO4. Evaporation of the solvent and purification of the residueover silica gel (CHCl3/EtOAc, 50:1) gave 123 mg of product 7 (56%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetonitrile; at 80℃; for 24h; | TBB-py: TBB (2 mmol, 0.9 g) and pyridine (8 mmol, 0.64 g) were dissolved in CH3CN (40 mL). After stirring for 24 h at 80 C, the white precipitate formed was filtered and washed with CH3CN for three times, and dried in vacuum at 80 C for 12 h. 1H NMR (400 MHz, D2O, TMS) delta(ppm) = 6.09 (s, 8 H, CH2), 6.77 (s, 2 H, CH), 8.10 (t, 8 H, CH),8.61 (t, 4H, CH), 8.86 (d, 8H, CH) (see Figure S1 in Supporting Informa-tion (SI)). CHN elemental analysis for TBB-py found (wt.%): C 47.05, H3.86, N 7.28 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | General procedure: To a solution of 1 equiv. of xanthenes 5,6 and 7 in 5 ml of dry DMF, 2 equiv. of powdered K2CO3was added, stirred well for 30 min at room temperature. To that, alkylating agent (0.5 equiv. in case of dimers; 0.333 equiv. in case of trimers; 0.25 equiv. in case of tetramers dissolved in minimum amount of DMF was added drop wise for 1 hour with stirring at 50C.After the complete addition, the reaction mixture was stirred at 70C for 48hours. After completion of the reaction as indicated by TLC, the reaction mixture was poured into a beaker containing ice cold water and stirred well. The precipitate was collected and, if necessary, purified by column chromatography on silica gel (60-120 mesh). (The bipodal derivatives were purified using hexane/ethylacetate (75:25) solvent mixture where as tipodal and tetrapodal derivatives were purified using the chloroform/methanol(99.7:0.3) solvent mixture as Eluent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | General procedure: To a solution of 1 equiv. of xanthenes 5,6 and 7 in 5 ml of dry DMF, 2 equiv. of powdered K2CO3was added, stirred well for 30 min at room temperature. To that, alkylating agent (0.5 equiv. in case of dimers; 0.333 equiv. in case of trimers; 0.25 equiv. in case of tetramers dissolved in minimum amount of DMF was added drop wise for 1 hour with stirring at 50C.After the complete addition, the reaction mixture was stirred at 70C for 48hours. After completion of the reaction as indicated by TLC, the reaction mixture was poured into a beaker containing ice cold water and stirred well. The precipitate was collected and, if necessary, purified by column chromatography on silica gel (60-120 mesh). (The bipodal derivatives were purified using hexane/ethylacetate (75:25) solvent mixture where as tipodal and tetrapodal derivatives were purified using the chloroform/methanol(99.7:0.3) solvent mixture as Eluent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | General procedure: To a solution of 1 equiv. of xanthenes 5,6 and 7 in 5 ml of dry DMF, 2 equiv. of powdered K2CO3was added, stirred well for 30 min at room temperature. To that, alkylating agent (0.5 equiv. in case of dimers; 0.333 equiv. in case of trimers; 0.25 equiv. in case of tetramers dissolved in minimum amount of DMF was added drop wise for 1 hour with stirring at 50C.After the complete addition, the reaction mixture was stirred at 70C for 48hours. After completion of the reaction as indicated by TLC, the reaction mixture was poured into a beaker containing ice cold water and stirred well. The precipitate was collected and, if necessary, purified by column chromatography on silica gel (60-120 mesh). (The bipodal derivatives were purified using hexane/ethylacetate (75:25) solvent mixture where as tipodal and tetrapodal derivatives were purified using the chloroform/methanol(99.7:0.3) solvent mixture as Eluent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
8%; 30%; 18% | With tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate; In acetonitrile; at 20℃; for 8h; | General procedure: To a solution of compounds 10b-c, 10g or 10j, K2CO3 (5equiv) and TBAHS (0.5equiv) in dry MeCN (25mL), tetra-bromo derivative 16 (1.2equiv) was added and the reaction mixture was stirred at rt for 12-16h. At the conclusion of reaction (TLC monitoring), excess amount of K2CO3 was filtered through the sintered glass funnel and the aqueous layer was extracted with CH2Cl2. The solvent was removed under reduced pressure and the crude products were purified by silica gel column chromatography using appropriate mixtures of EtOAc-petroleum ether to deliver the expected products 14b (8%, 355mg from 1.5g of 10b, 8h), 14b? (30%, 1.33g from 1.5g of 10b, 8h), 14c (60%, 853mg from 500mg of 10c, 12h), 14g (68%, 404mg from 250mg of 10g, 8h), and 14j (55%, 350mg from 300mg of 10j, 8h), along with the dimeric products 17b-c, and 17g. The 1H and 13C NMR spectra of these compounds matched with the reported spectral data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate; In acetonitrile; at 20℃; | General procedure: Toa solution of the compounds 13a-c, K2CO3(5 equiv) and TBAHS (0.5 equiv) in dry MeCN (20 mL), 1,2,4,5-Tetrakis(bromomethyl)benzene11 (1.2 equiv) was addedand stirred the reaction mixture at rt for 12-24 h. At the conclusion ofreaction (TLC monitoring), excess amount of K2CO3 wasfiltered through the sintered glass funnel and the aqueous layer was extractedwith CH2Cl2. The solvent was removed under reducedpressure and the crude products 14a-cwere directly subjected to next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate; In acetonitrile; at 20℃; | General procedure: Toa solution of the compounds 13a-c, K2CO3(5 equiv) and TBAHS (0.5 equiv) in dry MeCN (20 mL), 1,2,4,5-Tetrakis(bromomethyl)benzene11 (1.2 equiv) was addedand stirred the reaction mixture at rt for 12-24 h. At the conclusion ofreaction (TLC monitoring), excess amount of K2CO3 wasfiltered through the sintered glass funnel and the aqueous layer was extractedwith CH2Cl2. The solvent was removed under reducedpressure and the crude products 14a-cwere directly subjected to next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate; In acetonitrile; at 20℃; | General procedure: Toa solution of the compounds 13a-c, K2CO3(5 equiv) and TBAHS (0.5 equiv) in dry MeCN (20 mL), 1,2,4,5-Tetrakis(bromomethyl)benzene11 (1.2 equiv) was addedand stirred the reaction mixture at rt for 12-24 h. At the conclusion ofreaction (TLC monitoring), excess amount of K2CO3 wasfiltered through the sintered glass funnel and the aqueous layer was extractedwith CH2Cl2. The solvent was removed under reducedpressure and the crude products 14a-cwere directly subjected to next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39%; 25% | General procedure: To a suspension of sodium hydride (3equiv) in dry THF (20mL), compounds 10a, 10d-f or 10h-i were added and the reaction mixture was stirred at rt for 10min. Later, tetrabromo compound 16 (1.2equiv) was added and the stirring was continued at the same temperature for 8-12h. At the conclusion of the reaction (TLC monitoring), the reaction mixture was quenched with EtOAc and the solvent was removed under reduced pressure. The aqueous layer was extracted with CH2Cl2 and the crude products were purified using appropriate mixtures of EtOAc-petroleum ether to deliver the expected products 14a (39%, 1.09g from 1g of 10a, 12h), 14d (40%, 636mg from 500mg of 10d, 8h), 14e (48%, 285mg from 200mg of 10e, 12h), 14f (44%, 580mg from 500mg of 10f, 20h), 14h (32%, 175mg from 200mg of 10h, 24h) and 14i (36%, 204mg from 300mg of 10i, 15h), along with the dimeric products 17a and 17d-f products. The 1H and 13C NMR spectra of these compounds matched with the literature reported spectral data |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60%; 4% | With tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate; In acetonitrile; at 20℃; for 12h; | General procedure: To a solution of compounds 10b-c, 10g or 10j, K2CO3 (5equiv) and TBAHS (0.5equiv) in dry MeCN (25mL), tetra-bromo derivative 16 (1.2equiv) was added and the reaction mixture was stirred at rt for 12-16h. At the conclusion of reaction (TLC monitoring), excess amount of K2CO3 was filtered through the sintered glass funnel and the aqueous layer was extracted with CH2Cl2. The solvent was removed under reduced pressure and the crude products were purified by silica gel column chromatography using appropriate mixtures of EtOAc-petroleum ether to deliver the expected products 14b (8%, 355mg from 1.5g of 10b, 8h), 14b? (30%, 1.33g from 1.5g of 10b, 8h), 14c (60%, 853mg from 500mg of 10c, 12h), 14g (68%, 404mg from 250mg of 10g, 8h), and 14j (55%, 350mg from 300mg of 10j, 8h), along with the dimeric products 17b-c, and 17g. The 1H and 13C NMR spectra of these compounds matched with the reported spectral data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40%; 20% | General procedure: To a suspension of sodium hydride (3equiv) in dry THF (20mL), compounds 10a, 10d-f or 10h-i were added and the reaction mixture was stirred at rt for 10min. Later, tetrabromo compound 16 (1.2equiv) was added and the stirring was continued at the same temperature for 8-12h. At the conclusion of the reaction (TLC monitoring), the reaction mixture was quenched with EtOAc and the solvent was removed under reduced pressure. The aqueous layer was extracted with CH2Cl2 and the crude products were purified using appropriate mixtures of EtOAc-petroleum ether to deliver the expected products 14a (39%, 1.09g from 1g of 10a, 12h), 14d (40%, 636mg from 500mg of 10d, 8h), 14e (48%, 285mg from 200mg of 10e, 12h), 14f (44%, 580mg from 500mg of 10f, 20h), 14h (32%, 175mg from 200mg of 10h, 24h) and 14i (36%, 204mg from 300mg of 10i, 15h), along with the dimeric products 17a and 17d-f products. The 1H and 13C NMR spectra of these compounds matched with the literature reported spectral data |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48%; 11% | General procedure: To a suspension of sodium hydride (3equiv) in dry THF (20mL), compounds 10a, 10d-f or 10h-i were added and the reaction mixture was stirred at rt for 10min. Later, tetrabromo compound 16 (1.2equiv) was added and the stirring was continued at the same temperature for 8-12h. At the conclusion of the reaction (TLC monitoring), the reaction mixture was quenched with EtOAc and the solvent was removed under reduced pressure. The aqueous layer was extracted with CH2Cl2 and the crude products were purified using appropriate mixtures of EtOAc-petroleum ether to deliver the expected products 14a (39%, 1.09g from 1g of 10a, 12h), 14d (40%, 636mg from 500mg of 10d, 8h), 14e (48%, 285mg from 200mg of 10e, 12h), 14f (44%, 580mg from 500mg of 10f, 20h), 14h (32%, 175mg from 200mg of 10h, 24h) and 14i (36%, 204mg from 300mg of 10i, 15h), along with the dimeric products 17a and 17d-f products. The 1H and 13C NMR spectra of these compounds matched with the literature reported spectral data |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44%; 7% | General procedure: To a suspension of sodium hydride (3equiv) in dry THF (20mL), compounds 10a, 10d-f or 10h-i were added and the reaction mixture was stirred at rt for 10min. Later, tetrabromo compound 16 (1.2equiv) was added and the stirring was continued at the same temperature for 8-12h. At the conclusion of the reaction (TLC monitoring), the reaction mixture was quenched with EtOAc and the solvent was removed under reduced pressure. The aqueous layer was extracted with CH2Cl2 and the crude products were purified using appropriate mixtures of EtOAc-petroleum ether to deliver the expected products 14a (39%, 1.09g from 1g of 10a, 12h), 14d (40%, 636mg from 500mg of 10d, 8h), 14e (48%, 285mg from 200mg of 10e, 12h), 14f (44%, 580mg from 500mg of 10f, 20h), 14h (32%, 175mg from 200mg of 10h, 24h) and 14i (36%, 204mg from 300mg of 10i, 15h), along with the dimeric products 17a and 17d-f products. The 1H and 13C NMR spectra of these compounds matched with the literature reported spectral data |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68%; 15% | With tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate; In acetonitrile; at 20℃; for 8h; | General procedure: To a solution of compounds 10b-c, 10g or 10j, K2CO3 (5equiv) and TBAHS (0.5equiv) in dry MeCN (25mL), tetra-bromo derivative 16 (1.2equiv) was added and the reaction mixture was stirred at rt for 12-16h. At the conclusion of reaction (TLC monitoring), excess amount of K2CO3 was filtered through the sintered glass funnel and the aqueous layer was extracted with CH2Cl2. The solvent was removed under reduced pressure and the crude products were purified by silica gel column chromatography using appropriate mixtures of EtOAc-petroleum ether to deliver the expected products 14b (8%, 355mg from 1.5g of 10b, 8h), 14b? (30%, 1.33g from 1.5g of 10b, 8h), 14c (60%, 853mg from 500mg of 10c, 12h), 14g (68%, 404mg from 250mg of 10g, 8h), and 14j (55%, 350mg from 300mg of 10j, 8h), along with the dimeric products 17b-c, and 17g. The 1H and 13C NMR spectra of these compounds matched with the reported spectral data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | General procedure: To a suspension of sodium hydride (3equiv) in dry THF (20mL), compounds 10a, 10d-f or 10h-i were added and the reaction mixture was stirred at rt for 10min. Later, tetrabromo compound 16 (1.2equiv) was added and the stirring was continued at the same temperature for 8-12h. At the conclusion of the reaction (TLC monitoring), the reaction mixture was quenched with EtOAc and the solvent was removed under reduced pressure. The aqueous layer was extracted with CH2Cl2 and the crude products were purified using appropriate mixtures of EtOAc-petroleum ether to deliver the expected products 14a (39%, 1.09g from 1g of 10a, 12h), 14d (40%, 636mg from 500mg of 10d, 8h), 14e (48%, 285mg from 200mg of 10e, 12h), 14f (44%, 580mg from 500mg of 10f, 20h), 14h (32%, 175mg from 200mg of 10h, 24h) and 14i (36%, 204mg from 300mg of 10i, 15h), along with the dimeric products 17a and 17d-f products. The 1H and 13C NMR spectra of these compounds matched with the literature reported spectral data |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
36% | General procedure: To a suspension of sodium hydride (3equiv) in dry THF (20mL), compounds 10a, 10d-f or 10h-i were added and the reaction mixture was stirred at rt for 10min. Later, tetrabromo compound 16 (1.2equiv) was added and the stirring was continued at the same temperature for 8-12h. At the conclusion of the reaction (TLC monitoring), the reaction mixture was quenched with EtOAc and the solvent was removed under reduced pressure. The aqueous layer was extracted with CH2Cl2 and the crude products were purified using appropriate mixtures of EtOAc-petroleum ether to deliver the expected products 14a (39%, 1.09g from 1g of 10a, 12h), 14d (40%, 636mg from 500mg of 10d, 8h), 14e (48%, 285mg from 200mg of 10e, 12h), 14f (44%, 580mg from 500mg of 10f, 20h), 14h (32%, 175mg from 200mg of 10h, 24h) and 14i (36%, 204mg from 300mg of 10i, 15h), along with the dimeric products 17a and 17d-f products. The 1H and 13C NMR spectra of these compounds matched with the literature reported spectral data |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate; In acetonitrile; at 20℃; for 8h; | General procedure: To a solution of compounds 10b-c, 10g or 10j, K2CO3 (5equiv) and TBAHS (0.5equiv) in dry MeCN (25mL), tetra-bromo derivative 16 (1.2equiv) was added and the reaction mixture was stirred at rt for 12-16h. At the conclusion of reaction (TLC monitoring), excess amount of K2CO3 was filtered through the sintered glass funnel and the aqueous layer was extracted with CH2Cl2. The solvent was removed under reduced pressure and the crude products were purified by silica gel column chromatography using appropriate mixtures of EtOAc-petroleum ether to deliver the expected products 14b (8%, 355mg from 1.5g of 10b, 8h), 14b? (30%, 1.33g from 1.5g of 10b, 8h), 14c (60%, 853mg from 500mg of 10c, 12h), 14g (68%, 404mg from 250mg of 10g, 8h), and 14j (55%, 350mg from 300mg of 10j, 8h), along with the dimeric products 17b-c, and 17g. The 1H and 13C NMR spectra of these compounds matched with the reported spectral data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | General procedure: A mixture of N-Boc-tyramine A and K2CO3 in dry MeCN was refluxed under Ar during 30 min. The bromomethylbenzenederivative was added and reflux was continued during 24 h (TLCmonitoring; SiO2, CH2Cl2/MeOH 99.8:0.2 to 98:2). After cooling,the solvent was evaporated to dryness, and the solid residue wasdissolved in CH2Cl2. The insoluble materials were filtered off, andthe concentrated filtrate was chromatographed (SiO2;CH2Cl2/MeOH X:Y%) to give the desired n-[para-(Bocaminoethyl)-phenoxymethyl] benzene. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetonitrile; at 80℃; for 24h; | TBB-pyA: TBB (2mmol, 0.9g) and 3-aminopyridine (8 mmol, 0.76 g)were dissolved in CH3CN (20 mL). After stirring for 24 h at 80 C, the yellow precipitate formed was filtered and washed with CH3CN for three times, and dried in vacuum at 80 C for 12 h. TBB-pyA was unsuitable to be subjected to a 1H NMR test because of that it is insoluble incommonly used deuterated solvents. Thus, CHN elemental analysis was carried out to determine its structure. CHN elemental analysis for TBB-pyA found (wt.%): C 43.65, H 4.10, N 13.63 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetone; at 60℃; for 24h; | TBB-pyH: TBB (2 mmol, 0.9 g) and 3-hydroxypyridine (8 mmol, .72 g) were dissolved in acetone (20 mL). After stirring for 24 h at 60 C, the white precipitate formed was filtered and washed with acetonefor three times, and dried in vacuum at 50 C for 12h. 1H NMR (400MHz, D2O, TMS) delta(ppm)= 5.90 (s, 12H, OH, CH2), 6.47 (s, 2H, CH), 7.84 (t, 8H, CH), 7.95 (d, 4 H, CH), 8.25 (s, 4 H, CH) (Figure S2 in SI). CHN elemental analysis for TBB-pyH found (wt.%): C 43.44, H 3.58, N 6.70. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; toluene; at 80℃; for 24h; | TBB-pyC: TBB (2 mmol, 0.9 g) and 3-carboxylicpyridine (8 mmol, 0.98 g) were dissolved in toluene (15 mL) and ethyl alcohol (30 mL), respectively. The mixture of the above two solutions was stirred at 80 C for 24 h. After reaction, the white precipitate formed was filtered and washed with toluene and ethyl alcohol for many times, and dried in vacuum at 60 C for 12 h. 1H NMR (400 MHz, D2O, TMS) delta(ppm) = 6.07(s, 8H, CH2), 6.70(s, 2H, CH), 8.12 (t, 4H, CH), 8.91 (d, 12H, CH), 9.19 (s,4H, COOH) (Figure S3 in SI). CHN elemental analysis for TBB-pyC found (wt.%): C 43.27, H 3.22, N 5.93. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With potassium hydroxide; In ethanol; N,N-dimethyl-formamide;Reflux; | To a solution of KOH (0.224 g, 4 mmol) in EtOH (25 mL) was added the 6-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4] thiadiazine-3-thiol (16) (1.312 g, 4 mmol). The resulting mixture was refluxed for 2-3 h with 1,2,4,5-tetrakis(bromomethyl)benzene (24) (0.449 g, 1 mmol). The reaction mixture was then left to cool and the solid product was filtered off and recrystallized from DMF to afford 25 (0.905 g, 63%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With potassium hydroxide; In N,N-dimethyl-formamide; at 160℃; for 0.0166667h;Microwave irradiation; | General procedure: A solution of 5-cyano-4-oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine (20) (3 or 4 mmol), KOH (3 or 4 mmol)and 1,3,5-tris(bromomethyl)benzene (11) (1 mmol) or 1,2,4,5-tetrakis(bromomethyl)benzene (14) (1 mmol) in N,N-dimethylformamide(1 ml), in a closed vessel was irradiated in a focusedmicrowave reactor for 1 min at 160 C (250 W). The crude solid wasisolated and recrystallized. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With potassium hydroxide; In N,N-dimethyl-formamide; at 160℃; for 0.0166667h;Microwave irradiation; | General procedure: A mixture of 2-thioxo-1,2-dihydropyridine-3-carbonitriles 3 or4 (3 or 4 or 6 mmol) and KOH (3 or 4 or 6 mmol) and the appropriate(bromomethyl)benzene 11, 14 or 17 (1 mmol) in N,N-dimethylformamide(1 ml), in a closed vessel was irradiated in a focusedmicrowave reactor at 160 C (250 W). The crude solid was isolatedand recrystallized. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With potassium hydroxide; In N,N-dimethyl-formamide; at 160℃; for 0.0166667h;Microwave irradiation; | General procedure: A mixture of 2-thioxo-1,2-dihydropyridine-3-carbonitriles 3 or4 (3 or 4 or 6 mmol) and KOH (3 or 4 or 6 mmol) and the appropriate(bromomethyl)benzene 11, 14 or 17 (1 mmol) in N,N-dimethylformamide(1 ml), in a closed vessel was irradiated in a focusedmicrowave reactor at 160 C (250 W). The crude solid was isolatedand recrystallized. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With potassium carbonate; In acetonitrile; at 75℃; for 24h;Inert atmosphere; | General procedure: To a stirred solution of finely powdered potassium carbonate (5 equiv.) and DEAM (1 equiv.) inanhydrous MeCN (15 mL, 1.5 mol%) was added aromatic dibromide (1 equiv.). The reaction mixture wasstirred at 75 C for 24 h under the continuous flow of nitrogen. At the conclusion of the reaction (TLCmonitoring), the reaction mixture was cooled and filtered through the Celite pad. The filtrate wasevaporated under reduced pressure and the crude product was purified by silica gel columnchromatography. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With potassium carbonate; In acetone; for 18h;Reflux; | Synthesis and characterization of L4 A three-neck round-bottom flask was charged with 4-((pyridine-2-ylmethylene)amino)phenol (0.18 g, 1.27 mmol), K2CO3 (0.25 g, 2.66 mmol), 1,2,4,5-tetrakis(bromomethyl) benzene (0.10 g, 0.32 mmol) and acetone (20 ml). The resulting yellow suspension was stirred under reflux for 18 h, and then cooled to room temperature and filtered. The off-white solid obtained was triturated with water to remove any residual potassium salt and the remaining solid recrystallized from hot chloroform to yield the product as an off-white solid (0.14 g, 67%). m.p. = 187-188 C; IR (ATR) ?(C=N) 1626, 1579 cm-1; 1H NMR (300 MHz, CDCl3) deltaH: 5.25 (s, 8 H, -CH2-O-), 7.00-7.05 (m, 8 H, Ar-H), 7.33 (comp, 12 H, pyr-H and Ar-H), 7.77 (comp, 6 H, pyr-H and core), 8.17 (d, J = 7.9 Hz, 4 H, pyr-H), 8.63 (s, 4 H, -CH=N-), 8.67-8.70 (m, 4 H, pyr-H); 13C NMR (101 MHz, CDCl3) deltaC: 67.9, 115.4, 121.7, 122.7, 124.8, 129.7, 135.2, 136.5, 144.2, 149.6, 154.8, 157.7, 158.5 ppm; ESI-MS: C58H46N8O4 (919.04); m/z 919.3744 [M+H]+; m/z 830.3469 [M + H-C6H5N]+;m/z 741.3191 [M + H-C12H10N2]+; m/z 460.1895 [M+2H]2+. Elemental analysis (calculated for C58H46N8O4·0.33 CHCl3): C, 73.07; H, 4.87; N, 11.69. Found C, 72.73; H, 4.77; N, 11.51. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
34% | Di-2-pyridylamine (1.00 g, 5.84 mmol) and potassium hydroxide(1.31 g, 23.4 mmol) were stirred in DMSO for 1 h, 1,2,4,5-tetrakis(bromomethyl)benzene (0.642 g, 1.89 mmol) was added and thesolution stirred for a further 48 h. Addition of water gave a yellowprecipitate which was washed with water and then recrystallizedfrom a chloroform-petroleum ether mixture. Yield: 0.396 g (34%);m.p. 238-241 C. Calc. for C50H42N12 .2H2O: C, 70.90; H, 5.47; N,19.84. Found: C, 71.03; H, 5.36; N, 20.01%. ES-MS m/z = 811 [M+H]+.HRMS: calc. for [C50H43N12]+ 811.3729; found 811.3734. 1H NMR(CDCl3): d 8.16 (d, 8H, H1), 7.33 (Br, 8H, H3), 7.14 (s, 2H, H8), 6.84 (d,8H, H4), 6.78 (dd, 8H, H2), 5.42 (s, 8H, H6). 13C NMR (CDCl3): d156.8 (C5), 148.0 (C1), 137.0 (C3), 133.6 (C7), 123.6 (C8), 116.9 (C2),114.5 (C4), 52.1(C6). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Under N2 protection,A mixture of 3- (1H-imidazol-1-yl) isoquinoline and <strong>[15442-91-8]1,2,4,5-tetrabromomethylbenzene</strong> at a molar ratio of 1: 4,In DMSO solution, heated to 70 ~ 80 ,Reaction 16h, the mixture was filtered to obtain a solid, and dissolved in water,10 molar equivalents of NH4PF6 were added,Get the corresponding ligand structure. The NMR spectrum of the ligand is shown in Figure 1,The NMR data were as follows: 1H NMR (400 MHz, CD3CN)(S, 1H), 9.08 (s, 1H), 8.19 (s, 1H), 8.06 (d, J = 8.8 Hz, 2H), 7.87 (d, J = 8.1(R, 7.4 Hz, 1H), 7.59 (s, 1H), 7.35 (s, 1H), 7.74 (t,5.68 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
8 g | With tetraethylammonium bromide; In water; N,N-dimethyl-formamide; at -40℃; for 2h;Inert atmosphere; | Under nitrogen conditions, 1,2,4,5-tetrakis (bromomethyl) benzeneAnd tetraethylammonium bromide 3.5 g were dissolved in dimethylformamideAnd cooled to -40 C.Next, in a nitrogen atmosphere, sodium cyanide (NaCN) is dissolved in 100 ml of distilled water and slowly added at -40 C . After stirring for 2 hours, the temperature was slowly raised to -5 C.Thereafter, the reaction mixture was separated into distilled water and ethyl acetate,Dried over anhydrous sodium sulfate and filtered.Thereafter, the ethyl acetate was distilled off under reduced pressure,Alumina to obtain 8.0 g of intermediate A. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | In propan-1-ol; for 13h; | General procedure: 1,2,4,5-tetrakis-[N-(1-alkyl)-N,N-dimethylammoniummethyl]benzene tetrabromides (18-23) weresynthesized of 1 equivalent of 1,2,4,5-tetra(bromomethyl)benzene (0.5 g; 1.12 mmol) (1c) with 4equivalents (4.48 mmol) of N-hexyl-N,N-dimethylamine (0.58 g), N,N-dimethyl-N-octylamine (0.7 g),N-decyl-N,N-dimethylamine (0.83 g), N-dodecyl-N,N-dimethylamine (0.95 g), N,N-dimethyl-Ntetradecylamine(1.08 g), N-hexadecyl-N,N-dimethylamine (1.23 g), respectively, by heating in n-propanol from 7 h to 14 h. White solids were obtained. The crude products were purified byrecrystallization from a mixture of acetone/methanol (10:1) (Supplementary material). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With potassium tert-butylate; In N,N-dimethyl-formamide; for 12h;Reflux; | To 50 mg (0.111 mmol) of <strong>[15442-91-8]1,2,4,5-tetrabromomethylbenzene</strong>, 119.6 mg(1.066 mmol) of potassium tert-butoxide and 10 ml of N, N-dimethylformamide and 0.36g (0.89mmol) of 3,4-bis (4-bromophenyl) maleimide, dissolved, and heated to reflux for 12 hours, then the mass concentration of 1% hydrochloric acid to terminate the reaction; with diethylchloride Methane three times, and then washed with saturated brine, dried over anhydrous magnesium sulfate, filtered, and then purified by column chromatography to giveyellowish green light B4G1 dendrimer fluorescent material with a yield of 51%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20℃; for 2h; | To a stirred solution of 1,2,4,5- _ tetrakis(bromomethyl)benzene (8.13 mmol, 3.85 g, 3 equiv) and DIPEA (5.42 mmol, 0.9 mL, 2 equiv) in dry CH3CN (550 mL) was added dropwise dipropargyIamine (2.709 mmol, 263 mg, 1 equiv) in dry CH3CN (30 mL). After consumption of the amine (2 h), the solvent was evaporated in racuo, Et2O (100 mL) was added and the mixture was stirred for 30 min. The precipitate was isolated and filtered over a silica plug (100% CH2Cl2 to CH2Cl2/MeOH 9:1). The solvents were evaporated and the product was lyophilized to obtain the scaffold T4(-E)2-1 (0273) (quantitative, containing DIPEA salt) as a grey powder. The scaffold was used as such. 1H NMR (400 MHZ, D2O/CD3CN 9:1) 8 7.74 (s, 4H), 5.28 (s, 4H), 4.97 (s, 4H), 4.76 (d, 4H), 3.56 (t, 2H). 13C NMR (400 MHZ, D2O/CD3CN 9:1) 8 140.9, 136.0, 129.0, 85.8, 73.7, 68.9, 54.7, 45.5, 32.9. IR V 2978, 2932, 2663, 2617, 2121, 1426, 1391, 1182, 1135 cm-1. HRMS (EI+) m/z caIcuIated for C16H16B1?2N 379.9649, found 379.9676. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With potassium carbonate; In acetonitrile; for 48h;Reflux; | General procedure: Compounds 1a-c were synthesized via the reaction of 2,4,5-tetrakis(bromomethyl)benzene (5 mmol) with the corresponding N,N-diarylformamidines (10 mmol) in the presence of K2CO3 (10 mmol) in acetonitrile. The reaction mixture was heated at reflux 2 days After cooling to room temperature, the precipitates were filtrated and washed with diethyl ether (2x10 mL). The solid was dissolved in CH2Cl2 and diethyl ether was added to the solution in order to obtain the crystals as white solids. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | With potassium carbonate; In acetonitrile; for 48h;Reflux; | General procedure: Compounds 1a-c were synthesized via the reaction of 2,4,5-tetrakis(bromomethyl)benzene (5 mmol) with the corresponding N,N-diarylformamidines (10 mmol) in the presence of K2CO3 (10 mmol) in acetonitrile. The reaction mixture was heated at reflux 2 days After cooling to room temperature, the precipitates were filtrated and washed with diethyl ether (2x10 mL). The solid was dissolved in CH2Cl2 and diethyl ether was added to the solution in order to obtain the crystals as white solids. |
Tags: 15442-91-8 synthesis path| 15442-91-8 SDS| 15442-91-8 COA| 15442-91-8 purity| 15442-91-8 application| 15442-91-8 NMR| 15442-91-8 COA| 15442-91-8 structure
[ 81093-21-2 ]
1-(Bromomethyl)-2,3-dimethylbenzene
Similarity: 0.96
[ 27129-86-8 ]
1-(Bromomethyl)-3,5-dimethylbenzene
Similarity: 0.92
[ 81093-21-2 ]
1-(Bromomethyl)-2,3-dimethylbenzene
Similarity: 0.96
[ 27129-86-8 ]
1-(Bromomethyl)-3,5-dimethylbenzene
Similarity: 0.92
[ 81093-21-2 ]
1-(Bromomethyl)-2,3-dimethylbenzene
Similarity: 0.96
[ 27129-86-8 ]
1-(Bromomethyl)-3,5-dimethylbenzene
Similarity: 0.92
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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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