[ CAS No. 41240-56-6 ]

Name: 41240-56-6|Methyl 15-bromopentadecanoate|95%
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COA NMR CNMR HPLC LC-MS

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Product Details of [ 41240-56-6 ]

CAS No. :	41240-56-6	MDL No. :	MFCD00078945
Formula :	C₁₆H₃₁BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	335.32 g/mol	Pubchem ID :	24204506
Synonyms :

Safety of [ 41240-56-6 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H318	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 41240-56-6 ]

* 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.

Upstream synthesis route of [ 41240-56-6 ]
Downstream synthetic route of [ 41240-56-6 ]

[ 41240-56-6 ] Synthesis Path-Upstream 1~1

1
[ 41240-56-6 ]
[ 56523-59-2 ]

Reference： [1] Chemical Communications, 2017, vol. 53, # 11, p. 1813 - 1816
[2] Canadian Journal of Chemistry, 1964, vol. 42, p. 1788 - 1791

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Yield	Reaction Conditions	Operation in experiment
88%	With N-Bromosuccinimide; sodium hydrogencarbonate; triphenylphosphine In dichloromethane at 0 - 20℃; for 1h;	14 Triphenylphosphine (22.9 g, 87.3 mmol) was added to a stirred solution of methyl-15-hydroxypentadecanoate (19.0 g, 69.8 mmol) in dichloromethane (350 mL)and then sodium bicarbonate (0.5 g) was added. The mixture was cooled to 10 °C and NBS (16.16 g, 90.8 mmol) was added portion wise over 20 min at 0 °C.Stirring was continued at r.t. for 1 hour, when TLC indicated that the reactionwas complete. A saturated solution of sodium bisulfate (120 mL) was added andthe organic layer was separated. The aqueous layer was re-extracted with CH2Cl2 (2 x 100 mL) and the combined organic layers were washed with water (100 mL),dried, and evaporated. The residue was treated with petrol/ethyl acetate (20:1,250 mL) and refluxed for 30 min then the triphenylphosphonium oxide wasfiltered off and washed with petrol/ethyl acetate (20:1, 150 mL). The filtrate was evaporated and the crude product was purified by column chromatography eluting with petrol/ethyl acetate (20:1) to give a white solid of the title compound 25 (20.6 g, 88 %),
88%	With N-Bromosuccinimide; sodium hydrogencarbonate; triphenylphosphine In dichloromethane at 0 - 20℃;	Methyl 15-bromopentadecanoate Triphenyl phosphine (24.3 g, 92.6 mmol) was added to a stirred solution of methyl 15-hydroxypentadecanoate (20.0 g, 72.3 mmol) in CH2Cl2 (350 mL) and then sodium bicarbonate (0. 5 g) was added. The mixture was cooled to 0oC and NBS (17.0 g, 95.5 mmol) was added portion wise at 0oC. Stirring was continued at r.t for 1 h, when TLC showed that the reaction was complete. A saturated solution of sodium bisulphate (150 mL) was added and the mixture was extracted with dichloromethane (200 mL). The aqueous layer was re-extracted with CH2Cl2 (2 × 100 mL) and the combined organic layers were washed with water (50 mL). The solution was dried, the solvent was evaporated and petrol/ethyl acetate (20:1, 100 mL) were added. The mixture was refluxed for 30 min; the triphenylphosphonium oxide was filtered through a pad of celite and washed with petrol/ethyl acetate (20:1, 100 mL). The solvent was evaporated and the crude product was purified by column chromatography eluting with petrol/ethyl acetate (10:1) to give the title compoundas a white solid (22 g, 88%); δH(400 MHz, CDCl3): 3.67 (3H, s), 3.41 (2H, t, J 6.9 Hz), 2.31 (2H, t, J 7.6 Hz), 1.9 - 1.82 (2H, quintet, J 7 Hz), 1.64 - 1.60 (2H, m), 1.44 - 1.39 (2H, m), 1.30 - 1.26 (18H, m); δC(101 MHz, CDCl3): 174.3, 63.1, 51.4, 34.1, 34.0, 32.9, 29.6, 29.5, 29.4, 29.3, 29.2, 28.8, 28.2, 25.0; νmax/cm-1: 2919, 2851, 1739, 1463.
87%	With N-Bromosuccinimide; triphenylphosphine In N,N-dimethyl-formamide at 55℃; for 0.5h;

54%	With carbon tetrabromide; triphenylphosphine In dichloromethane at 0 - 20℃; for 2h;
54%	With carbon tetrabromide; triphenylphosphine In dichloromethane at 0 - 20℃; for 2h;
53%	With carbon tetrabromide; triphenylphosphine In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere; Darkness;
	Stage #1: methyl 15-hydroxypentadecanoate With methanesulfonyl chloride In chloroform Heating; Stage #2: With lithium bromide In acetone Heating; Further stages.;
	Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1.5 h / 0 - 20 °C 2: lithium bromide / acetone / 5 h / Reflux

Yield	Reaction Conditions	Operation in experiment
91%	With potassium carbonate In acetone at 20℃; for 16h;
90%	With potassium carbonate In acetone for 2.5h; Reflux;	i (i) Methyl 15-bromopentadecanoate (20.6 g, 61.5 mmol) was added with vigorous stirring to 1-phenyl-1H-tetrazole-5-thiol (10.95 g, 61.49 mmol) and anhydrous potassium carbonate (17.0 g, 123 mmol) in acetone (250 mL). The mixture was heated under reflux for 2.5 h then worked up and purified as before to give methyl 15-(1-phenyl-1H-tetrazole-5-ylsulfanyl)pentadecanoate as a white solid (24 g, 90%), mp: 62-64 °C [Found (M+Na)+: 455.2448, C23H36N4NaO2S requires: 455.2451], which showed δH (500 MHz, CDCl3): 7.75-7.60 (5H, m), 3.67 (3H, s), 3.39 (2H, t, J 7.3 Hz), 2.30 (2H, t, J 7.6 Hz), 1.82 (2H, quintet, J 7.4 Hz), 1.62 (2H, quintet, J 7.4 Hz), 1.47-1.41 (2H, m), 1.32-1.25 (18H, m); δC (125 MHz, CDCl3): 174.3, 154.5, 133.8, 130.1, 129.8, 123.9, 51.4, 34.1, 33.4, 29.6, 29.56, 29.5, 29.4, 29.3, 29.2, 29.1, 29.0, 28.6, 25.0; νmax: 2916, 2850, 1742, 1499, 1472, 1250, 1171 cm-1.
84%	With potassium carbonate In acetone at 20℃; for 18h;	Methyl 15-((1-phenyl-1H-tetrazol-5-yl)thio)pentadecanoate 1-Phenyl-1H-tetrazole-5-thiol (11.5 g, 64.4 mmol), methyl 15-bromopentadecanoate (21.6 g, 64.4 mmol) and anhydrous potassium carbonate (17.8 g, 129 mmol) were dissolved in acetone (300 mL). The mixture was vigorously stirred for 18 hrs at r.t. Water (2 L) was added and the product was extracted with CH2Cl2 (3 × 150 mL). The combined organic layers were dried and evaporated. The crude product was purified by recrystalization with MeOH/Acetone (1:1) to give the title compound as a white solid (24 g, 84%); δH (400 MHz, CDCl3): 7.74 - 7.59 (5H, m), 3.67 (3H, s), 3.40 (2H, t, J 7.4 Hz), 2.31 (2H, t, J 7.6 Hz), 1.84 (2H, quintet, J 7.4 Hz), 1.64 - 1.62 (2H, quintet, J 7.4 Hz), 1.48 - 1.41 (2H, quintet, J 7.4 Hz), 1.30 - 1.26 (18H, m); δC (101 MHz, CDCl3): 174.4, 133.8, 130.1, 129.8, 123.9, 51.5, 34.1, 33.4, 29.61, 29.6, 29.59, 29.56, 29.5, 29.3, 29.2, 29.1, 29.0, 28.7, 25.0; νmax/cm-1: 2916, 2851, 1742, 1499, 1471.

Yield	Reaction Conditions	Operation in experiment
97%	With lithium aluminium tetrahydride In diethyl ether at 0℃; for 2.5h;
	With lithium aluminium tetrahydride In diethyl ether at 0℃;

[ CAS No. 41240-56-6 ]

Quality Control of [ 41240-56-6 ]

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Product Details of [ 41240-56-6 ]

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Application In Synthesis of [ 41240-56-6 ]

[ 41240-56-6 ] Synthesis Path-Upstream 1~1

[ 41240-56-6 ] Synthesis Path-Downstream 1~33