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CAS No. : | 17797-10-3 | MDL No. : | MFCD07777176 |
Formula : | C9H12FN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NYFSRXOWJXAHOO-UHFFFAOYSA-N |
M.W : | 153.20 | Pubchem ID : | 13025665 |
Synonyms : |
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Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P261-P280-P305+P351+P338-P310 | UN#: | 1760 |
Hazard Statements: | H314-H335 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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 |
---|---|---|
Multi-step reaction with 2 steps 1: 1.) SOCl2; 2.) HCl gas, 3.) ZnCl2 / 1.) pyridine 2: 8N hydrochloric acid / H2O / 70-80 deg C, 0.5 h; reflux, 0.5 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | Stage #1: methyllithium With cerium(III) chloride; lithium bromide In tetrahydrofuran; diethyl ether at -78℃; for 0.75h; Stage #2: 4-fluorobenzonitrile In tetrahydrofuran; diethyl ether at -78℃; for 0.666667h; Stage #3: With ammonia; water In tetrahydrofuran; diethyl ether for 12h; | B Step B. The anhydrous cerium (III) chloride from Step A (theoretical 36.63 g, 0.149 mol) was chilled to 00C and 100 mL of cold THF was added. The mixture was cooled to -78°C and treated dropwise with 99.1 mL (0.149 mol) of 1 :1 methyllithium / lithium bromide complex (1.5 M in ethyl ether). The mixture was stirred for 45 minutes at -78°C. A solution of 6.00 g (49.54 mmol) of 4-fluorobenzonitrile in 50 mL dry THF was added dropwise, and after stirring for another 40 minutes at -780C, the mixture was allowed to warm to ambient temperature. The reaction was quenched with 90 mL of aqueous ammonium hydroxide and allowed to stir 12 hours. The mixture was filtered through celite and the filtrate evaporated. The residue was dissolved in diethyl ether, dried (magnesium sulfate), filtered and evaporated. Purification by MPLC with a solvent gradient from 0% MeOH : 100% CHCI3 to 6% MeOH : 94% CHCI3 gave 7.07 g (93.0%) of the title compound. 1H NMR (CDCI3): δ 1.48 (s, J = 6.69, 6H), 7.00 (m, 2H), 7.46 (m, 2H). |
Stage #1: methyllithium With cerium(III) chloride In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: 4-fluorobenzonitrile In tetrahydrofuran at -78 - 20℃; Inert atmosphere; Stage #3: With ammonium hydroxide In tetrahydrofuran at 20℃; for 1h; Inert atmosphere; | Synthesis of 21 Step A: Anhydrous CeCl3 (0.84 g, 3.4 mmol) was stirred in dry THF (10 mL), at room temperature, under a N2 atmosphere for 2 h. Then, the solution was cooled at -78 °C, followed by dropwise addition of MeLi (2.2 mL, 3.4 mmol, 1.6 M), and allowed to stir for 30 min at -78 °C. Then, a solution of 4-methoxybenzonitrile (0.15 g, 1.1 mmol) in dry THF (5 mL) was added dropwise to the above solution. The crude reaction was stirred at room temperature overnight, quenched by adding 1.5 mL of concentrated NH4OH, and allowed to stir for 1 h at room temperature. The organic layer was filtered, dried over anhydrous Na2SO4, and concentrated in vacuo. The crude product was used for next reaction without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 16h; | General procedure: To solutions of <strong>[120-36-5]2-(2,4-dichlorophenoxy)propanoic acid</strong>(100 mg, 0.43 mmol) in DMF (2 mL) were added 2-(7-azabenzotriazol-1-yl)-1,1,3,3-tetramethyl uronium hexafluorophosphate(HATU; 200 mg, 0.53 mmol), the correspondingbenzylamines (0.50 mmol), and diisopropylethylamine (100 lL,0.57 mmol). The resulting mixtures were stirred at room temperaturefor 16 h, then poured into water (20 mL). The aqueousmixtures were then stirred at room temperature until solids precipitate.The solids were filtered, rinsed with water, and dried toprovide solids that were recrystallized from CH2Cl2/hexane to providethe products 27a-p. With the exception of 27d and 27e, theremaining compounds were isolated as inseparable mixtures ofdiastereomers; where possible, the matched pairs of NMR signalsare noted. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69.3% | With N-ethyl-N,N-diisopropylamine; In ethanol; at 90℃; for 14h; | To a stirred solution of 2-(4-fluorophenyl)propan-2-amine (AE, 0.5 g, 32.0 mmol) in ethanol (15 mL), <strong>[1753-50-0]2-chloropyrimidine-5-carbonitrile</strong> (AF, 0.6 g, 4.20 mmol) and DIPEA (2.7 mL, 16.0 mmol) were added and the reaction mixture was stirred at 90C for 14 h. The progress of the reaction was monitored by TLC. After completion of the reaction, the reaction mixture was concentrated under reduced pressure. The crude product was purified by silica gel column chromatography using 10% EtOAc/hexane to afford compound AG (0.58 g, 69.3%) as a white solid. LC-MS: m/z 257.05 [M+H]+. |