1,4,7-Trimethyl-1,4,7-triazacyclononane
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1,4,7-Trimethyl-1,4,7-triazacyclononane
structure -
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CAS No:
96556-05-7
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Formula:
C9H21N3
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Chemical Name:
1,4,7-Trimethyl-1,4,7-triazacyclononane
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Synonyms:
1H-1,4,7-Triazonine,octahydro-1,4,7-trimethyl-;Octahydro-1,4,7-trimethyl-1H-1,4,7-triazonine;N,N′,N′′-Trimethyl-1,4,7-triazacyclononane;1,4,7-Trimethyl-1,4,7-triazacyclononane;TMTAN;1,4,7-Trimethyl-1,4,7-triazonane
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CAS No:
1,4,7-Trimethyl-1,4,7-triazacyclononane Basic Attributes
171.28
171.28
619-228-2
DTXSID80338151
2933990090
Safety Information
III
8
UN 3267 8/PG 2
3
34
26-36/37/39-45
C,Xi
P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, P501
H302
|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 82 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,4,7-Trimethyl-1,4,7-triazacyclononane Use and Manufacturing
10.37 g of TsAdd 400 g of concentrated sulfuric acid and 120 g to the reaction flask1, 4, 7-trimethylsulfonyl-1, 4, 7-triazacyclononane, Heated to 180 ° C, insulation reaction 10 hours to get concentrated sulfuric acid mixture.Concentrated sulfuric acid mixture solution to room temperature and then add 800mL 30percent aqueous solution of sodium hydroxide, 450 g of 37percent formaldehyde and 450 g of 88percent formic acid.Heated to 90 , the insulation reaction 14 hours and then cooled to 0 , 1000 g of a 50percent sodium hydroxide solution was added with stirring, 300 g of ethyl acetate was added, stirred for 15 minutes, The layers were allowed to stand apart and the aqueous layer was extracted with 300 g of ethyl acetate.The combined organic layers were washed with 100 g of anhydrous sodium sulfate and filtered.The filtrate was concentrated to dryness.And then distilled to give 1, 4, 7-trimethyl-1, 4, 7-triazacyclononane 39g.A 1000 ml four-necked flask was charged with 500 ml of concentrated sulfuric acid, 62 g of water, 480 g of 1, 4, 7-triphenylsulfonyl-1, 4, 7-triazacyclononane, Heating to 95 ~ 100 ° C, reaction 3 hours (according to the control to determine the reaction time), cooling to 70 ° C, The reaction was added dropwise to a 5000 mL flask, The flask was previously added with a 30percent aqueous solution of sodium hydroxide, Dropping until pH to 5.0. To the neutralization solution was added 300 ml of formaldehyde and 200 ml of formic acid, At 80 ~ 90 ° C for 6 hours; cool to 60 ° C, And then adjust the pH of the liquid to 12 ~ 13; plus n-heptaneThe reaction solution was extracted and the product was extracted into the organic layer. The solvent was evaporated under reduced pressure to give 150 g of a slightly yellowish oily liquid which was reduced at 120 ° CThe oil was evaporated to give 120 g of product, the color was slightly yellow, the GC purity was 97.5percentYield 80.1percent
Computed Properties
Molecular Weight:171.28
XLogP3:-0.4
Hydrogen Bond Acceptor Count:3
Exact Mass:171.173547683
Monoisotopic Mass:171.173547683
Topological Polar Surface Area:9.7
Heavy Atom Count:12
Complexity:91.2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1,4,7-Trimethyl-1,4,7-triazacyclononane
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