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Chemical Structure| 18643-86-2
Chemical Structure| 18643-86-2
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Product Details of [ 18643-86-2 ]

CAS No. :18643-86-2 MDL No. :MFCD00060638
Formula : C10H9BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VUMPFOPENBVFOF-UHFFFAOYSA-N
M.W : 273.08 Pubchem ID :87741
Synonyms :

Safety of [ 18643-86-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 18643-86-2 ]

* 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 [ 18643-86-2 ]

[ 18643-86-2 ] Synthesis Path-Downstream   1~85

  • 1
  • [ 67-56-1 ]
  • [ 586-35-6 ]
  • [ 18643-86-2 ]
YieldReaction ConditionsOperation in experiment
98% With sulfuric acid; for 5h;Reflux; 2-Bromo terephthalic acid (204 mmol,Methanol (MeOH) 0.4M and20 mmol of sulfuric acid (H2SO4) was added to a round flask, and the mixture was refluxed for 5 hours. Next, the reaction solution was filtered and washed to obtain a reaction product in a yield of 98%
93% With thionyl chloride; at 0 - 20℃; Example 13Dimethyl 2-bromoterephthalate; Intermediate-4 To a round bottom flask was added <strong>[586-35-6]2-bromoterephthalic acid</strong> (10.0 g, 40.8 mmol) in methanol (120 mL). The suspension was cooled to 0 C. and thionyl chloride (11.9 mL, 163 mmol) was added dropwise. The reaction mixture was allowed to warm to rt and was stirred overnight. The mixture was concentrated, sat. NaHCO3 was added and extracted with DCM (3×). The combined organic phases were then washed with water, and brine, dried over anhydrous Na2SO4, filtered and concentrated to afford dimethyl 2-bromoterephthalate (10.4 g, 93%). LC-MS: (FA) ES+274; 1H NMR (400 MHz, CDCl3) delta 8.31 (d, J=1.6 Hz, 1H), 8.00 (dd, J=8.1, 1.6 Hz, 1H), 7.81 (d, J=8.1 Hz, 1H), 3.96 (s, 3H), 3.95 (s, 3H).
92% With sulfuric acid; at 60℃; for 6h;Inert atmosphere; Large scale; In nitrogen atmosphere, <strong>[586-35-6]2-bromoterephthalic acid</strong> (30.0 kg, 122.4mol) was suspened in methanol (95 kg), cooled to about 5 C, and 98 weight % sulfuric acid (33.0 kg) was added and the mixture was stirred at 60 C for 6 hours. TLC is confirmed for the end of reaction, the reaction mixture is then cooled to the room temperature, methyl tert-butyl ether (220.0 kg) was added and the organic layer was washed with water (180.0 kg), and NaHCO3 aqueous solution (8 weight %, 180.0 kg) and salt water (24 weight %, 180.0 kg) , dried using anhydrous magnesium sulfate (6.0 kg) , concentrated under reduced pressure to obtain the title compound as pale yellow crystals (30.40 kg, yield 92.0%).
83% With thionyl chloride; at 0 - 20℃;Inert atmosphere; To a solution of <strong>[586-35-6]2-bromoterephthalic acid</strong> (2.0 g, 8.2 mmol) in MeOH (20 mL) at 0 00 underN2was added thionyl chloride (5.8 g, 49 mmol) dropwise. The resulting mixture was stirred atroom temperature overnight. The mixture was concentrated and the residue partitioned between DCM (20 mL) and saturated aqueous NaHCO3 (15 mL). The aqueous phase was extracted with DCM (3 x 10 mL). The combined organic fractions were washed with saturated aqueous NaHCO3 (3 x 10 mL), brine (3 x 10 mL), dried (Na2SO4), filtered and concentrated to give the title compound (1.85 g, 83%) as a white solid. 1H NMR (400 MHz,ODd3) 6 8.30 (d, J = 1.6 Hz, 1 H), 7.99 (dd, J = 8.0, 1.2 Hz, 1 H), 7.80 (d, J = 8.0 Hz, 1 H),3.95 (s, 3H), 3.94 (s, 3H); LCMS RT 2.63 mm; m/z 273,275 [M+H]+
To a mixture of <strong>[586-35-6]2-bromoterephthalic acid</strong> (2.0 g, 8.2 mmol) and DMF (0.3 mL) in DCM (20 mL) was added oxalyl chloride (15.6 g, 123 mmol) and the mixture stirred at room (0570) temperature overnight. The reaction was then concentrated and the residue diluted with MeOH (50 mL) at 0 C and stirred for 10 min. The solvent was removed under reduced pressure to give the title product as a yellow oil that was used for the next step directly. LCMS: RT 2.61 min; m/z 273.0, 275.0 [M+H] +.

  • 2
  • [ 67-56-1 ]
  • [ 13815-89-9 ]
  • [ 18643-86-2 ]
YieldReaction ConditionsOperation in experiment
5.5 g With triethylamine; at 0 - 20℃; for 2h;Inert atmosphere; A solution of 2-bromoterephthalic acid (5.000 g, 20.41 mmol) in thionyl chloride (20.00 mL, 273 mmol) was heated at 100C for 5 h. The dark colored reaction mass was cooled to room temperature and solvent was evaporated off under reduced pressure. The residual mass was cooled to OoC and methanol (20 ml) and triethylamine (5 ml, 35.5 mmol) were added slowly under nitrogen. The reaction mixture was then stirred for 2 h at ambient temperature. The solution was evaporated to dryness under reduced pressure. The residual mass was dissolved in ethylacetate (100 ml) and washed with water (2X 25ml), followed by 2N HCI (2X 25 ml) and finally with saturated sodium bicarbonate solution. Combined organic layers were dried over sodium sulfate and evaporated under reduced pressure to obtain dimethyl 2-bromobenzene-1 ,4-dicarboxylate (5.5 g, 99% of theoretical yield) as a white solid. H NMR (400 MHz, CHLOROFORM-c/) δ ppm 3.95 (d, J=1 .25 Hz, 3 H) 3.96 (d, J=1 .25 Hz, 3 H) 7.81 (dd, J=8.03, 1.25 Hz, 1 H) 8.00 (d, J=8.03 Hz, 1 H) 8.31 (s, 1 H) MS [M-H] " : 272.9/ 273.9 (rt 1.90-1.97 min)
  • 3
  • [ 18643-86-2 ]
  • [ 264272-63-1 ]
YieldReaction ConditionsOperation in experiment
24% With potassium hydroxide; acetic acid; In methanol; ethyl acetate; toluene; Petroleum ether; Example 76 Preparation of 3-bromo-4-(methoxycarbonyl)benzoic Acid Potassium hydroxide (2.87 g, 51 mmol) was added to a solution of 2-bromo-1,4-benzenedicarboxylic acid, dimethyl ester (14 g, 51 mmol) in methanol (50 mL) at 25 C. The reaction mixture was stirred at 25 C. for 24 h and then at 50 C. for 3 h. The solvent was concentrated under reduced pressure and the residue was diluted with water (100 mL) and extracted with ethyl acetate (2*200 mL). The water layer was acidified to pH 2 with 2N hydrochloric acid solution and extracted with ethyl acetate (2*200 mL). The combined organic layers were washed with brine (100 mL), dried (MgSO4), filtered and concentrated in vacuo. The resulting solid was boiled in toluene (100 mL) and the insolubles were removed by filtration. The filtrate was concentrated to dryness under reduced pressure and the resulting solid was flash chromatographed (silica gel, 50% ethyl acetate in petroleum ether with 1% acetic acid) to give 3-bromo-4-(methoxycarbonyl)benzoic acid (3.28 g, 24% yield) as a colorless solid.
24% With potassium hydroxide; acetic acid; In methanol; ethyl acetate; toluene; Petroleum ether; Example 2 Preparation of 2-bromo-1,4-benzenedicarboxylic acid, 1-methyl ester Potassium hydroxide (2.87 g, 51 mmol) was added to a solution of 2-bromo-1,4-benzenedicarboxylic acid, dimethyl ester (14 g, 51 mmol) in methanol (50 mL) at 25 C. The reaction mixture was stirred at 25 C. for 24 h, and then at 50 C. for 3 h. The solvent was concentrated under reduced pressure and the residue was diluted with water (100 mL) and extracted with ethyl acetate (2*200 mL). The water layer was acidified to pH 2 with 2 M HCl and extracted with ethyl acetate (2*200 mL). The combined organic layers were washed with brine (100 mL), dried (MgSO4), filtered, and concentrated. The resulting solid was boiled in toluene (100 mL) and the insolubles were filtered. The filtrate was concentrated and the resulting solid was flash chromatographed (silica, 50% ethyl acetate in petroleum ether with 1% acetic acid) to give 2-bromo-1,4-benzenedicarboxylic acid, 1-methyl ester (3.28 g, 24%) as a white solid.
With sodium hydroxide; water; In methanol; at 20℃; for 1.5h; To a solution of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong> (1.04 g) in methanol (10 mL) was added 1 N sodium hydroxide (5.71 mL) at room temperature. After stirring for 1.5 hour, the reaction was quenched by adding 1 N hydrochloric acid (7 mL). White crystals were formed. Water (10 mL) was added to aid crystalyzation. The crystals were collected by filtration, washed with water, and dried in the air.3-Bromo-4- (methoxycarbonyl) benzoic acid was obtained as white crystals (532 mg). 3-bromo-4- (methoxycarbonyl) benzoic acid 'H-NMR (DMSO-d6) δ 3.89 (3H, s), 7.87 (1H, d, J = 8 Hz), 8.01 (1H, d, J = 8 Hz), 8.17 (1H, s).
  • 4
  • [ 18643-86-2 ]
  • [ 30240-01-8 ]
  • 5
  • [ 120-61-6 ]
  • [ 18643-86-2 ]
  • 6
  • [ 18643-86-2 ]
  • [ 13052-77-2 ]
  • [ 893415-43-5 ]
  • 7
  • [ 577-19-5 ]
  • [ 18643-86-2 ]
  • 2'-nitro-biphenyl-2,5-dicarboxylic acid dimethyl ester [ No CAS ]
  • 8
  • [ 592-31-4 ]
  • [ 18643-86-2 ]
  • methyl 3-butyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate [ No CAS ]
  • 9
  • [ 110-85-0 ]
  • [ 18643-86-2 ]
  • [ 898547-76-7 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate;palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 24h; 1.80 g of piperazine, 1.0 g of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong>, 720 mg of 9,9-diemthyl-4,5-bis(diphenylphosphino)xanthene, 280 mg of palladium(II) acetate and 2.20 g of cesium carbonate are dissolved in 40 ml of 1,4-dioxane and stirred at 100 C. under an argon atmosphere for 24 hours. The reaction mixture is diluted with 100 ml of dichloromethane and extracted with 50 ml of saturated sodium bicarbonate solution and 50 ml of saturated sodium chloride solution. The organic phases is dried over MgSO4 and then the solvent is removed in vacuo. 330 mg of dimethyl 2-piperazin-1-yl terephthalate are obtained as an oil. C14H18N204 (278.31), LCMS (ESI): 279.3 (M+H+).
  • 10
  • [ 18643-86-2 ]
  • [ 62-53-3 ]
  • [ 566155-74-6 ]
  • 11
  • [ 18643-86-2 ]
  • C23H20N2O2 [ No CAS ]
  • 12
  • [ 18643-86-2 ]
  • C18H18N2O2 [ No CAS ]
  • 13
  • [ 18643-86-2 ]
  • C21H16N2O2 [ No CAS ]
  • 14
  • [ 18643-86-2 ]
  • C22H18N2O2 [ No CAS ]
  • 15
  • [ 18643-86-2 ]
  • C22H18N2O2 [ No CAS ]
  • 16
  • [ 18643-86-2 ]
  • C22H19N3O2 [ No CAS ]
  • 17
  • [ 18643-86-2 ]
  • C22H19N3O2 [ No CAS ]
  • 18
  • [ 18643-86-2 ]
  • C22H19N3O2 [ No CAS ]
  • 19
  • [ 18643-86-2 ]
  • [ 71507-03-4 ]
  • 20
  • [ 18643-86-2 ]
  • [ 566155-75-7 ]
  • 21
  • [ 18643-86-2 ]
  • 6-oxo-5,6-dihydrophenanthridine-9-carboxylic acid methyl ester [ No CAS ]
  • 22
  • [ 18643-86-2 ]
  • 3-Bromomethyl-11H-dibenzo[b,e][1,4]dioxepine [ No CAS ]
  • 23
  • [ 18643-86-2 ]
  • (11H-Dibenzo[b,e][1,4]dioxepin-3-yl)-acetonitrile [ No CAS ]
  • 24
  • [ 18643-86-2 ]
  • 2-(2,5-Bis-bromomethyl-phenoxy)-phenol [ No CAS ]
  • 25
  • [ 18643-86-2 ]
  • [ 102492-44-4 ]
  • 26
  • [ 18643-86-2 ]
  • [4-Hydroxymethyl-2-(2-methoxy-phenoxy)-phenyl]-methanol [ No CAS ]
  • 27
  • [ 18643-86-2 ]
  • 1,4-Bis-bromomethyl-2-(2-methoxy-phenoxy)-benzene [ No CAS ]
  • 29
  • [ 586-35-6 ]
  • [ 18643-86-2 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; triethylamine; In methanol; diethyl ether; Step A: Preparation of Dimethyl-2-bromoterephthalate <strong>[586-35-6]2-Bromoterephthalic acid</strong> (14.2 g) was treated with thionyl chloride (35 ml) and the reaction mixture was heated at reflux overnight. The reaction mixture was cooled and the excess SOCl2 was removed under reduced pressure. The residue was treated with methanol (174 ml) at -10 C. over a one-half hour period followed by triethylamine (17.4 ml). After 15 minutes at room temperature, the methanol was removed under reduced pressure. The residue was then taken up in ethyl ether, washed with water, dried and evaporated which gave a white solid (14.65 g). 1 H-NMR (CDCl3, 200 MHz): delta3.87 (s, CH3); 7.8-8.32 (m, ArH). IR (CH2 Cl2, cm-1): 1720. STR423
  • 30
  • [ 18643-86-2 ]
  • [ 89980-92-7 ]
YieldReaction ConditionsOperation in experiment
91.8% With sodium tetrahydroborate; 1,2-dimethoxyethane; at 40℃; for 0.5h;Inert atmosphere; Large scale; In nitrogen atmosphere, at room temperature, 2-bromo dimethylterephthalate (30.0 kg, 109.9mol) in 2-dimethoxy ethane (259.8 kg) was added, sodium borohydride (24.9 kg, 659.4mol) was added, and stirred at 40 C for 30 minutes, methanol (60 kg) was dropped into the mixture, at this time, the internal temperature increases to 50 C. HPLC is confirmed for the end of reaction, the reaction mixture is then cooled to 10 C. Methanol (15.0 kg) was added, stirred at 5 C overnight. An aqueous solution of citric acid (33 wt %, 90.0 kg) was added to the reaction mixture. and concentrated under reduced pressure. Ethyl acetate (220.0 kg) was added to the resulting residue, and stirred at 35 C for 30 minutes, the mixture was washed with water (120.0 kg) , the separated aqueous layer was extracted with ethyl acetate (50.0 kg). The combined organic layer was washed with salt water (20 weight %, 100.0 kg) , dried using anhydrous magnesium sulfate (9.0 kg), concentrated under reduced pressure. Methanol (56.0 kg) was added to the residue, stirred at 40 C for 30 minutes to dissolve them. Water (280.0 kg) was added, stirred at 3-4 C for 1 hour, filtered, crystals were collected, washed with water (30 kg × 2 times) and heptane (30 kg × 2 times) , and dried under reduced pressure to obtain the title compound as white crystals (22.07 kg, yield 91.8%).
84% Crushed calcium chloride (14.55 g, 131.1 mmol) was added over a period of 20 minutes to a solution of sodium borohydride (6.61 g, 174.8 mmol) in ethanol (150 ml) with stirring at 0C, and then a solution of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong> (described in J. Med. Chem., 13, 1235 (1970); 11.94 g, 43.7 mmol) in ethanol (20 ml) was added thereto. After the mixture was stirred at the same temperature for 30 minutes, sodium borohydride (5.3 g, 140 mmol) and calcium chloride (1 g, 9.0 mmol) were further added thereto. The resulting mixture was stirred for 40 minutes, and a 2N aqueous solution of hydrochloric acid (250 ml) was added thereto. The product was extracted with ethyl acetate, and the organic layer was washed with a saturated aqueous solution of sodium chloride. The extract was concentrated under reduced pressure, and a solid residue was obtained. The residue was washed with a small amount of ethyl acetate to afford the title compound (7.98 g, 84% yield) as a colorless solid (mp. 104C). NMR spectrum (400 MHz, DMSO-d6) δ ppm: 4.48 (2H, d, J=5 Hz), 4.49 (2H, d, J=6 Hz), 5.27 (1H, t, J=6 Hz), 5.37 (1H, t, J=5 Hz), 7.31 (1H, d, J=7 Hz), 7.46-7.50 (2H, m) IR spectrum ν max KBr cm-1: 3332, 3244, 1435, 1404, 1201, 1058, 1018, 825 Mass spectrum m/z (EI): 216, 218 (M+).
76% With methanol; lithium borohydride; In tetrahydrofuran; at 0 - 20℃; To a solution of 1,4-dimethyl 2-bromobenzene-1,4-dicarboxylate (2.00 g, 7.324 mmol, 1.00 equiv) in THF (30.00 mL) was added LiBH4 (478.63 mg, 21.972 mmol, 3.00 equiv) slowly at 0 C. MeOH (5 mL) was added to the mixture. After stirring overnight at room temperature, the reaction mixture was quenched with 1 N HC1 to pH = 6~7. The resulting mixture was extracted with ethyl acetate and the combined organic layers were dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated under reduced pressure to afford 1.2 g (76%) of (3-bromo-4- (hydroxymethyl)phenyl)methanol as an off-white solid.
Dimethyl bromoterephthalate was reduced using a literature procedure. To a solution of <strong>[18643-86-2]dimethyl bromoterephthalate</strong> (2.0 g, 7.34 mmol) in THF (50 ml) was added powdered sodium borohydride (1 .7 g, 44.8 mmol) and the mixture heated at reflux for 1 hour. Methanol (20 ml) was then added dropwise (effervescence observed) and heating continued for another 1 hour. The mixture was allowed to cool to room temperature and aqueousconcentrated ammonium chloride (30 ml) added and stirring continued overnight. To the reaction mixture was added ethyl acetate and the organic phase washed with brine, dried over sodium sulfate, filtered and concentrated. The crude product was dissolved in a minimal amount of ethyl acetate and trituration with hexanes and dried under vacuum. 1 H NMR(CD30D, 400 MHz) d: 7.57 (br s, 1 H), 7.52 (d, J = 7.8 Hz, 1 H), 7.35 (d, J = 7.8 Hz, 1 H), 4.67 (s, 2H), 4.60 (s, 2H).

  • 31
  • [ 18643-86-2 ]
  • [ 594-27-4 ]
  • [ 14186-60-8 ]
YieldReaction ConditionsOperation in experiment
With N,N,N,N,N,N-hexamethylphosphoric triamide;tetrakis(triphenylphosphine) palladium(0); at 65℃; for 16h; Example 117 N1-(4-chloro-3-(pyridin-2-yl)phenyl)-jV4,jV4,2-trimethylterephthalamide <n="142"/> In a sealed tube, 1.94 g of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong> was dissolved in 4 mL of HMPA and degassed with nitrogen prior to adding 1.1 mL of tetramethyl tin and 0.077 g of palladium tetrakistriphenylphosphene. After sealing the tube, the reaction was heated to 65 C for 16 h. The reaction was then partitioned into ethylether and water and extracted. The organic layers were washed with 5% ammonium hydroxide, IN HCl, again with 5% ammonium hydroxide, and finally with water. Filtration of the solvent through sodium sulfate and evaporation gave 1.44 g of crude dimethyl 2-methylterephthalate.
triphenylphosphine; In N,N,N,N,N,N-hexamethylphosphoric triamide; at 65℃; for 16h; In a sealed tube, 1.94 g of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong> was dissolved in 4 mL of HMPA and degassed with nitrogen prior to adding 1.1 mL of tetramethyl tin and 0.077 g of palladium tetrakistriphenylphosphene. After sealing the tube, the reaction was heated to 65 C. for 16 h. The reaction was then partitioned into ethylether and water and extracted. The organic layers were washed with 5% ammonium hydroxide, 1N HCl, again with 5% ammonium hydroxide, and finally with water. Filtration of the solvent through sodium sulfate and evaporation gave 1.44 g of crude dimethyl 2-methylterephthalate. 210 mg of dimethyl 2-methylterephthalate was hydrolyzed via Procedure M to give 4-(methoxycarbonyl)-3-methylbenzoic acid. Silica gel chromatography was performed (0% to 70% EtOAc gradient in Hexanes) to yield 115 mg of 4-(methoxycarbonyl)-3-methylbenzoic acid. 4-(methoxycarbonyl)-3-methylbenzoic acid was then coupled to dimethylamine hydrochloride via Procedure G. The crude methyl 4-(dimethylcarbamoyl)-2-methylbenzoate was then hydrolyzed via Procedure M to give 110 mg of 4-(dimethylcarbamoyl)-2-methylbenzoic acid. 4-chloro-3-(pyridin-2-yl)aniline was coupled to 110 mg of 4-(dimethylcarbamoyl)-2-methylbenzoic acid via Procedure G to yield N1-(4-chloro-3-(pyridin-2-yl)phenyl)-N4,N4,2-trimethylterephthalamide. MS (Q1) 394 (M)+.
  • 32
  • [ 462-08-8 ]
  • [ 18643-86-2 ]
  • [ 556053-71-5 ]
YieldReaction ConditionsOperation in experiment
2A. 10-Oxo-5,10-dihydro-benzo[b][1,5]naphthyridine-7-carboxylic acid Compound 2A was prepared from <strong>[18643-86-2]dimethyl bromoterephthalate</strong> and 3-aminopyridine by a route analogous to that used for the preparation of compound 1C. Compound 2A is a brown solid. HPLC retention time=1.413 min. (Condition A) and LC/MS M++1=241+. 1H-NMR (400 MHz, DMSO-d6) δ12.00 (s, 1H), 8.65 (s, 1H), 8.35 (d, J=8.07 Hz, 1H), 8.19 (s, 1H), 8.02 (d, J=7.52 Hz, 1H), 7.76 (m, 1H).
  • 33
  • bis(triphenylphosphine)-nickel(II)chloride [ No CAS ]
  • [ 106-38-7 ]
  • [ 18643-86-2 ]
  • [ 67801-53-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; tert.-butyl lithium;zinc(II) chloride; In tetrahydrofuran; dichloromethane; ethyl acetate; Step B: Preparation of Dimethyl-2-(4-toluyl)terephthalate 4-Bromotoluene (6 g) was dissolved in tetrahydrofuran (20 ml). To this solution at -78 C. under N2 was added over a ten minute period, 1.7M tBuLi (42 ml). After two hours at room temperature, the reaction mixture was cooled to 0 C. and 1M ZnCl2 (36 ml) was added over a ten minute period. After one-half hour at room temperature, bis(triphenylphosphine)nickel(II) chloride (1.32 g) was added followed by dimethyl-2-bromo-terephthalate (6 g) in tetrahydrofuran 920 ml) dropwise over a five minute period. The reaction mixture was stirred at room temperature for two hours. The tetrahydrofuran was removed under reduced pressure. The residue was treated with ethyl acetate and 1N HCl and the layers separated. The organic phase was washed with water, brine, dried over magnesium sulfate and evaporated which gave the crude product. Chromatography on silica gel using 5% hexanes/methylene chloride gave the desired product (5.33 g). 1 H-NMR (CDCl3, 200 MHz): δ2.42 (s, CH3); 3.71, 3.96 (2s, CH3 O); 7.24-8.11 (m, ArH). IR (CH2 Cl2, cm-1): 1720. STR429
With hydrogenchloride; tert.-butyl lithium;zinc(II) chloride; In tetrahydrofuran; dichloromethane; ethyl acetate; Step B: Preparation of Dimethyl-2-(4-toluyl)-terepthalate 4-Bromotoluene (6 g) was dissolved in tetrahydrofuran (20 ml). To this solution at -78 C. under N2 was added over a ten minute period, 1.7M tBuLi (42 ml). After two hours at room temperature, the reaction mixture was cooled to 0 C. and 1M ZnCl2 (36 ml) was added over a ten minute period. After one half hour at room temperature, bis(triphenylphosphine)nickel(II) chloride (1.32 g) was added followed by dimethyl-2-bromo-terepthalate (6 g) in tetrahydrofuran (20 ml) dropwise over a five minute period. The reactin mixture was stirred at room temperature for two hours. The tetrahydrofuran was removed under reduced pressure. The residue was treated with ethyl acetate and 1N HCl and the layers separated. The organic phase was washed with water, brine, dried over magnesium sulfate and evaporated gave the crude product. Chromatography on silica gel using 5% hexanes/methylene chloride gave the desired product (5.33 g). 1 H-NMR (CDCl3, 200 MHz): δ2.42 (s, CH3); 3.71, 3.96 (2s, CH3 O): 7.24-8.11 (m, ArH). IR (CH2 Cl2, cm-1): 1720. STR49
With hydrogenchloride; tert.-butyl lithium;zinc(II) chloride; In tetrahydrofuran; dichloromethane; ethyl acetate; Step B: Preparation of Dimethyl-2-(4-toluyl)terephthalate 4-Bromotoluene (6 g) was dissolved in tetrahydrofuran (20 ml). To this solution at -78 C. under N2 was added over a ten minute period, 1.7M tBuLi (42 ml). After two hours at room temperature, the reaction mixture was cooled to 0 C. and 1M ZnCl2 (36 ml) was added over a ten minute period. After one-half hour at room temperature, bis(triphenylphosphine)nickel(II) chloride (1.32 g) was added followed by dimethyl-2-bromo-terephthalate (6 g) in tetrahydrofuran 920 ml) dropwise over a five minute period. The reaction mixture was stirred at room temperature for two hours. The tetrahydrofuran was removed under reduced pressure. The residue was treated with ethyl acetate and 1N HCl and the layers separated. The organic phase was washed with water, brine, dried over magnesium sulfate and evaporated which gave the crude product. Chromatography on silica gel using 5% hexanes/methylene chloride gave the desired product (5.33 g). 1 H-NMR (CDCl3, 200 MHz): δ2.42 (s, CH3); 3.71, 3.96 (2s, CH3 O); 7.24-8.11 (m, ArH). IR (CH2 Cl2, cm-1): 1720. STR424
  • 34
  • [ 18643-86-2 ]
  • [ 108-24-7 ]
  • [ 1028338-64-8 ]
YieldReaction ConditionsOperation in experiment
55% With allyl bromide; trifluoroacetic acid; cobalt(II) bromide; zinc; In acetonitrile; at 20℃; for 5.16667h; Example 75: Synthesis of 4-Methyl-l-oxo-l,2-dihydro-phthalazine-6-carboxylic acid (3-trifluoromethyl-phenyl)-amide; 2- A cetyl-terephthalic acid dimethyl ester; A mixture of zinc powder (1.5 eq, 10.98 mmol, 718 mg), cobalt (11) bromide (.1 eq, .732 mmol, 160 mg), allyl bromide (0.1 eq, .732 mmol, 62 μl), and trifluoroacetic acid (1 drop to activate the zinc) are stirred under argon in 7 ml of acetonitrile for 10 minutes at room temperature. 2-Bromo dimethyl ester (2 g, 7.32 mmol) and acetic anhydride (1.1 eq, 8.1 mmol, .766 ml) are then added simultaneously, and the reaction is carried out for 5 hours, until complete conversion of the starting aryl bromide. The reaction is quenched with aqueous sodium bicarbonate and water and extracted with ether. The combined organic layer was separated, dried with anhydrous sodium sulfate, filtered and evaporated under vacuum to give crude product, which was purified via column chromatography (5-10% EtOAc-Hex) to give 95 mg (55%) of the ketone, m/z [M+l]+ = 237.
  • 35
  • [ 18643-86-2 ]
  • [ 120-61-6 ]
  • [ 871897-28-8 ]
  • 36
  • [ 90-14-2 ]
  • [ 18643-86-2 ]
  • [ 1149756-68-2 ]
  • 37
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  • [ 1351791-42-8 ]
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  • [ 1351791-41-7 ]
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  • [ 90719-32-7 ]
  • [ 1351791-44-0 ]
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  • [ 17016-83-0 ]
  • [ 1351791-43-9 ]
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  • [ 1372888-79-3 ]
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  • [ 18643-86-2 ]
  • [ 1372890-04-4 ]
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  • [ 18643-86-2 ]
  • [ 1372890-05-5 ]
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  • [ 18643-86-2 ]
  • [ 598-50-5 ]
  • [ 934050-55-2 ]
YieldReaction ConditionsOperation in experiment
70% With caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene;tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 100℃; for 2h; Example 14N-hydroxy-3-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide; Compound I-286 Step 1: methyl 3-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate Intermediate-5To a solution of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong> (0.25 g, 0.92 mmol) and methylurea (88.2 mg, 1.19 mmol) in 1,4-dioxane (7 mL) was added cesium carbonate (0.60 g, 1.83 mmol). 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene (53.0 mg, 0.092 mmol) was then added followed by tris(dibenzylideneacetone)dipalladium (42 mg, 0.046 mmol). The reaction mixture was heated to 100 C. and stirred for 2 d. The mixture was then cooled to rt and concentrated. Water was added and the remaining solid was filtered. The collected solid was then washed with DCM (3×) to afford methyl 3-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate (0.15 g, 70%). LC-MS: (FA) ES+235; 1H NMR (400 MHz, DMSO) δ 11.63 (s, 1H), 8.05 (d, J=8.2 Hz, 1H), 7.77 (d, J=1.4 Hz, 1H), 7.71 (dd, J=8.2, 1.5 Hz, 1H), 3.89 (s, 3H), 3.26 (s, 3H).
58.3% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 120℃; for 16h; To a solution of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong> (3.00 g, 10.99 mmol) and 1-methylurea (1.06 g, 14.28 mmol) in 1,4-dioxane (10.0 mL) was added cesium carbonate (7.16 g, 21.97 mmol), xantphos (0.64 g, 1.099 mmol) and tris(dibenzylideneacetone)dipalladium(0) (1.00 g, 1.099 mmol). The reaction mixture was heated to 120C for 16 h. The reaction mixture was then cooled to room temperature and concentrated to afford crude solid. To the crude solid add 60.0 mL dichloromethane and stirred it for 5 minutes. Filtered this reaction mixture to get crude solid which was purified by column chromatography using eluent 0-10% of methanol in dichloromethane to afford the titled compound methyl 3-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate 1.5 g, 58.3 % yield as a light yellow solid. MS (ES+) m/z = 235.27 (M+1). 1H NMR (400 MHz, DMSO-d6) δ 11.63 (s, 1H), 8.06 (d, J = 8.2 Hz, 1H), 7.80 - 7.67 (m, 2H), 3.90 (s, 3H), 3.27 (s, 3H).
  • 48
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  • [ 1268390-58-4 ]
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  • [ 1365620-55-8 ]
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  • [ 1365620-58-1 ]
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  • [ 1365620-95-6 ]
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  • [ 1365620-96-7 ]
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  • [ 1365620-59-2 ]
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  • [ 1365620-60-5 ]
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  • [ 1365620-61-6 ]
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  • [ 1365620-62-7 ]
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  • [ 1365620-63-8 ]
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  • [ 1365620-64-9 ]
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  • [ 18643-86-2 ]
  • [ 1365620-65-0 ]
  • 61
  • [ 586-35-6 ]
  • [ 74-88-4 ]
  • [ 18643-86-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; Scheme 19DIBAL-HDCM Step 1[00262] To the solution of 2-bromoterephthalic acid (CIV) (5.0 g, 20.40 mmol) in DMF was added K2C03 (7.9 g, 57.13 mmol) and CH3I (3.56 mL, 57.13 mmol). The reaction mixture was stirred overnight at room temperature. The reaction mixture was diluted with DCM, washed with 1 N aqueous HCI, 1 M aqueous K2C03, 10% aqueous Na2S203, brine, dried over anhydrous MgS04, and concentrated under vacuum to give dimethyl 2-bromoterephthalate (CV) (4.82 g, 17.65 mmol, 99% purity, 80% yield). ESIMS found for Ci0H9BrO4 mlz 275.2 (M+2H).
  • 62
  • [ 18643-86-2 ]
  • [ 73183-34-3 ]
  • [ 1186377-08-1 ]
YieldReaction ConditionsOperation in experiment
81% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 100℃; for 3h;Inert atmosphere; To a stirred solution of dimethyl 2-bromobenzene-1 ,4-dicarboxylate (15.8 g, 57.9 mmol) in 1 ,4 dioxane (140 mL) was added fused potassium acetate (17.2 g, 174 mmol), 4,4,5,5-tetramethyl-2- (4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)-1 ,3,2-dioxaborolane (19.1 g, 75.2 mmol) and finally [1 , 1 - Bis(diphenylphosphino) ferrocene]-dichloropalladium(ll) dichloromethane adduct (2.41 g, 2.89 mmol) under nitrogen. The reaction mixture was heated at 100C for 3 h. The reaction mixture was cooled to ambient temperature and diluted with water (100 mL) and then extracted with ethyl acetate (3 x 200 mL). Combined organic layer was washed with water (3 x 200 mL) followed by brine wash (200 mL). Organic layer was dried over sodium sulfate, filtered and evaporated completely to give crude compound. This crude obtained was purified by flash chromatography using 10% ethyl acetate in hexane as eluent to afford desired compound dimethyl 2-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2- yl)benzene-1 ,4-dicarboxylate (15 g, 81 % of theoretical yield). H NMR (400 MHz, CHLOROFORM-c/) δ ppm 1.41 - 1.45 (m, 15 H) 3.94 (s, 6 H) 8.00 (s, 1 H) 8.05 - 8.13 (m, 1 H) 8.16 (s, 1 H)
With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 80℃;Inert atmosphere; Step 2[00263] Bis-(pinacolato)diboron (4.93 g, 19.40 mmol), 1 , 1*-Bis(diphenyl phosphino)ferrocene]dichloropalladium (II) (0.72 g, 0.88 mmol), potassium acetate (5.19 g, 17.65 mmol) were dissolved in dioxane (40 ml) and flushed with argon. A solution of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong> (CV) (4.82 g, 17.65 mmol) in dioxane (15 mL) was then added and the reaction mixture was heated at 80C overnight. The solids were filtered off and washed with EtOAc. The combined organic phases were concentrated under vacuum and the residue was dissolved in EtOAc, washed with water, dried over anhydrous MgS04 and concentrated to give 8.01 g of a black oil. The oil was purified by silica gel chromatography (DCM/MeOH 1000: 1→500: 1→200: 1→100: 1) to give dimethyl 2-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2- yl)terephthalate (CVI) (2.60 g, 8.12 mmol, 51% purity, 23% yield). ESIMS found for Ci6H2iB06 mlz 243.3 (M+Na).
  • 63
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  • [ 1393477-21-8 ]
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  • [ 1393477-23-0 ]
  • 66
  • [ 264272-63-1 ]
  • [ 18643-86-2 ]
YieldReaction ConditionsOperation in experiment
98% With thionyl chloride; In methanol; for 5h;Reflux; Step 2: Preparation of dimethyl 2-bromoterephthalate To a solution of 3-bromo-4-(methoxycarbonyl)benzoic acid (3.0 g, 11.6 mmol) in MeOH (50 mL) was slowly added SOCl2 (2.76 g, 23.2 mmol) dropwise. After the addition completion, the reaction mixture was refluxed for 5 h. Then MeOH was removed and water was added. It was extracted with EA and the organic layer was washed with aqueous sodium bicarbonate solution, brine, dried over Na2SO4, filtered and concentrated under reduced pressure to give dimethyl 2-bromoterephthalate (3.1 g, yield 98%) as a white solid. It was used without further purification in the next step.
  • 73
  • [ 87808-49-9 ]
  • [ 18643-86-2 ]
  • 74
  • [ 18643-86-2 ]
  • [ 75-16-1 ]
  • [ 1437052-76-0 ]
YieldReaction ConditionsOperation in experiment
3.2 g In tetrahydrofuran; at 0 - 20℃;Inert atmosphere; Step 3: Preparation of 2,2'-(2-bromo-1,4-phenylene)dipropan-2-ol To a solution of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong> (3.1 g, 11.4 mmol) in dry THF (100 mL) was added dropwise MeMgBr (22.8 mL, 68.4 mmol) at 0 C. under argon and then stirred at rt overnight. The reaction mixture was quenched with saturated NH4Cl and extracted with EA (200 mL*2). The combined organic layers were washed with brine, dried over Na2SO4, filtered and concentrated under reduced pressure to give crude 2,2'-(2-bromo-1,4-phenylene)dipropan-2-ol (3.2 g) as white solid. It was used without further purification in the next step.
  • 75
  • [ 18643-86-2 ]
  • [ 6258-60-2 ]
  • dimethyl 2-((4-methoxybenzyl)thio)terephthalate [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; at 20 - 110℃; for 20.5h;Inert atmosphere; Sealed tube; [000157] To a stirred solution of <strong>[18643-86-2]dimethyl 2-bromoterephthalate</strong> 125 (1 g, 3.66 mmol) in 1, 4- dioxane (50 mL) under inert atmosphere were added (4-methoxyphenyl) methanethiol 8 (620 mg, 4.02 mmol), cesium carbonate (2.38 g, 7.32 mmol), Pd(dppf)2C12 (67 mg, 0.09 mmol) at RT and stirred under argon for 30 mm; heated to 110 C and stirred for 20 h in a sealed tube. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was diluted with water (50 mL) and extracted with EtOAc (2 x 75 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to obtain the crude. The crude was purified through silica gel column chromatography using 10% EtOAc/ hexanes to afford compound 126 (680 mg, 54%) as an off-white solid. TLC: 10% EtOAc/ hexanes (R 0.3); 1H-NMR (CDC13, 500 MHz): ö 8.06 (s, 1H), 7.99 (d, J= 8.5 Hz, 1H), 7.77 (d, J= 8.0 Hz, 1H),80
  • 76
  • [ 18643-86-2 ]
  • (1S,3′R,4′S,5′S,6′R)-6-[(4-ethylphenyl)methyl]-3′,4′,5′,6′-tetrahydro-6′-(hydroxymethyl)-spiro[isobenzofuran-1(3H),2′-[2H]pyran]-3′,4′,5′-triol [ No CAS ]
  • 77
  • [ 18643-86-2 ]
  • [ 903566-65-4 ]
  • 78
  • [ 18643-86-2 ]
  • (1S,3′R,4′R,5′S,6′R)-6-[(methoxycarbonyloxy)methyl]-3′,4′,5′,6′-tetrahydro-3′,4′,5′-tris(methoxycarbonyloxy)-6′-[(methoxycarbonyloxy)methyl]spiro[2-benzofuran-1(3H),2-[2H]pyran] [ No CAS ]
  • 79
  • [ 18643-86-2 ]
  • [ 1201913-68-9 ]
  • 80
  • [ 18643-86-2 ]
  • [ 83947-58-4 ]
  • dimethyl (E)-2-(prop-1-en-1-yl)terephthalate [ No CAS ]
  • 81
  • [ 18643-86-2 ]
  • vinyl borate [ No CAS ]
  • dimethyl 2-vinylterephthalate [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% With caesium carbonate; In water; N,N-dimethyl-formamide; at 80℃; for 6h; In a round flask, 28.4 mmol of the above 2-bromodimethylterephthalate,56.8 mmol of vinyl borate,Pd catalyst (Pd cat) 2.84 mmolAnd cesium carbonate (Cs2CO3) 85.2 mmolWas mixed with 0.1 M of an aqueous solution of dimethylformamide (DMF) and distilled water at a molar ratio of 9: 1, followed by stirring to prepare a halogen benzene mixture,After reacting at 80 DEG C for 6 hours,The reaction solution was filtered and washed to obtain a reaction product in a yield of 95%.
  • 82
  • [ 18643-86-2 ]
  • [ 24850-33-7 ]
  • 2-allylterephthalic acid dimethylester [ No CAS ]
  • 83
  • [ 18643-86-2 ]
  • [ 123-62-6 ]
  • dimethyl 2-propionylterephthalate [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With allyl bromide; trifluoroacetic acid; cobalt(II) bromide; zinc; In acetonitrile; at 20℃; for 5h;Inert atmosphere; A mixture of zinc powder (0.720 g, 1 1.0 mmol), CoBr2 (150 mg, 0.69 mmol), allyl bromide (60 uL, 0.7 mmol) and TFA (1 drop) was stirred under nitrogen in acetonitrile (7 ml.) for 10 minutes at room temperature. Dimethyl 2-bromoterephthalate (2.0 g, 7.0 mmol) and propionic anhydride (1 .05 g, 8.07 mmol) were then added and the mixture stirred for 5 hours. The mixture was quenched with aqueous sodium bicarbonate and water and the aqueous extracted with ether. The combined organic fractions were dried (Na2S04), filtered and concentrated. The residue obtained was purified by column chromatography (5-10% EtOAc- hexanes) to give the desired product (1 .1 g, 61 %) as a yellow solid. LCMS RT 2.37 min; m/z 251.1 [M+H]+.
61% With allyl bromide; trifluoroacetic acid; cobalt(II) bromide; zinc; In acetonitrile; for 5h; A mixture of zinc powder (0.720 g, 11.0 mmol), CoBr2 (150 mg, 0.69 mmol), allyl bromide(60 uL, 0.7 mmol) and TFA (1 drop) was stirred under nitrogen in acetonitrile (7 mL) for 10minutes at room temperature. Dimethyl 2-bromoterephthalate (2.0 g, 7.0 mmol) and propionic anhydride (1 .05 g, 8.07 mmol) were then added and the mixture stirred for 5 hours. The mixture was quenched with aqueous sodium bicarbonate and water and the aqueous phase was then extracted with diethyl ether. The combined organic fractions were dried(Na2SO4), filtered and concentrated. The residue obtained was purified by column chromatography (5-10% EtOAc in hexanes) to give the desired product (1 .1 g, 61%) as a yellow solid. LCMS RT2.37 mm; m/z251.1 [M+H].
  • 84
  • [ 18643-86-2 ]
  • methyl 4-ethyl-1-oxo-1,2-dihydrophthalazine-6-carboxylate [ No CAS ]
  • 85
  • [ 18643-86-2 ]
  • 4-ethyl-1-oxo-1,2-dihydrophthalazine-6-carboxylic acid [ No CAS ]
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