1-Propanaminium, 3-bromo-N,N,N-trimethyl-, bromide (1:1)
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1-Propanaminium, 3-bromo-N,N,N-trimethyl-, bromide (1:1)
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CAS No:
3779-42-8
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Formula:
C6H15BrN.Br
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Chemical Name:
1-Propanaminium, 3-bromo-N,N,N-trimethyl-, bromide (1:1)
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Synonyms:
1-Propanaminium,3-bromo-N,N,N-trimethyl-,bromide (1:1);Ammonium,(3-bromopropyl)trimethyl-,bromide;1-Propanaminium,3-bromo-N,N,N-trimethyl-,bromide;(3-Bromopropyl)trimethylammonium bromide;N,N,N-Trimethyl-N-3-bromopropylammonium bromide;3-Bromo-N,N,N-trimethyl-1-propanaminium bromide;(3-Bromopropyl)trimethylazanium bromide;201792-27-0
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CAS No:
1-Propanaminium, 3-bromo-N,N,N-trimethyl-, bromide (1:1) Basic Attributes
261
258.957123
628-915-6
114234
2923900090
Safety Information
3
R36/37/38
S26-S37/39
Xi:Irritant;
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1-Propanaminium, 3-bromo-N,N,N-trimethyl-, bromide (1:1) Use and Manufacturing
41 ml (0.6 mol) of a 45% aqueous solution of trimethylamine is introduced into a 100-mL single-necked flask surmounted by a condenser. It is stirred and the oil bath is heated to a temperature of 40 C. At the condenser outlet, the trimethylamine vapors pass through a trap with KOH pellets in order to retain the traces of water present in the vapors and are bubbled through a two-necked flask containing 0.2 mole of dibromoalkane dissolved in 100 mL of anhydrous THF under stirring. (0392) The contents of the flask are filtered and the solid is washed with ether. The white solid thus obtained is dried under vacuum. (0393) 3a: White solid Yield=99% M.p.=212-215 C. (0394) 1H NMR (20 0 MHz, CD3OD): 2.31-2.59 (m, 2H); 3.32 (s, 9H); 3.52-3.69 (m, 4H) (0395) 13C NMR (50 MHz, CD3OD): 26.42; 28.96; 53.11 (t, JC-N=4.0 Hz); 65.50 (t, J=3.6 Hz).General procedure: (2-bromoethyl)trimethylammonium bromide, (3-bromopropyl)trimethylammonium bromide, (4-bromobutyl)trimethylammonium bromide, ( 5 -bromoamyl)trimethylammonium bromide, and (2-fluoroethyl)trimethylammonium bromide were synthesized using aqueous trimethylamine and 1, 2-dibromoethane, 1, 3-dibromopropane, 1, 4-dibromobutane, 1, 5-dibromopentane, and 1-bromo-2-fluoroethane, respectively.General procedure: 13.05 g of (3-bromopropyl)trimethylammonium bromide (0.050 mol), 5.21 g of 1-methylpiperidine (0.0525 mol) and 10 mL of dry isopropanol (IPA) as solvent were respectively added into a three-neck round-bottom flask with magnetically stirring. After the mixture was heated to reflux for 15 h, IPA was rotary evaporated. The resulting hygroscopic white solid was washed thrice with ethyl acetate and dried in vacuo at 333 K for 12 h. The mass of solid was 17.36 g with yield of 96.40%.13.05 g of (3-bromopropyl)trimethylammonium bromide (0.050 mol), 5.21 g of 1-methylpiperidine (0.0525 mol) and 10 mL of dry isopropanol (IPA) as solvent were respectively added into a three-neck round-bottom flask with magnetically stirring. After the mixture was heated to reflux for 15 h, IPA was rotary evaporated. The resulting hygroscopic white solid was washed thrice with ethyl acetate and dried in vacuo at 333 K for 12 h. The mass of solid was 17.36 g with yield of 96.40%.
Computed Properties
Molecular Weight:261.00
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:3
Exact Mass:260.95508
Monoisotopic Mass:258.95712
Heavy Atom Count:9
Complexity:56
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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