Name: allyltrimethylammonium chloride
SKU: 1516-27-4

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Basic Information

Molecular Structure:
CAS No.:	1516-27-4
Name:	allyltrimethylammonium chloride
Article Data:	6

Formula:	C₆H₁₄ClN
Molecular Weight:	135.637
Synonyms:	2-Propen-1-aminium,N,N,N-trimethyl-, chloride (9CI);Allyltrimethylammonium chloride (6CI,7CI);Ammonium, allyltrimethyl-, chloride (8CI);Trimethylallylammonium chloride;N,N,N-trimethylprop-2-en-1-aminium chloride;trimethyl(prop-2-enyl)azanium chloride;
EINECS:	216-164-3
Melting Point:	185-186 °C(Solv: acetone (67-64-1))
PSA:	0.00000
LogP:	-2.11740

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Allyltrimethylammonium chloride, with the CAS registry number 1516-27-4 and EINECS registry number 216-164-3, has the IUPAC name of trimethyl(prop-2-enyl)azanium chloride. It is also called N,N,N-trimethylprop-2-en-1-aminium chloride. And the molecular formula of the chemical is C₆H₁₄ClN. What's more, it is always used as scale inhibition and dispersion agent in water treatment, and it can directly used as clay stabilizers.

The physical properties of Allyltrimethylammonium chloride are as followings: (1)ACD/LogP: -2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.66; (4)ACD/LogD (pH 7.4): -2.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å².

Synthesis methods: It can be prepared by 33% trimethylamine 178kg and allyl chloride 76.5kg under the room temperature for 48 hours. After a series of vacuum distillation and cooling crystallization, you can obtain the crystalline product.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].C=C\C[N+](C)(C)C
(2)InChI: InChI=1/C6H14N.ClH/c1-5-6-7(2,3)4;/h5H,1,6H2,2-4H3;1H/q+1;/p-1
(3)InChIKey: TZYULTYGSBAILI-REWHXWOFAP

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	subcutaneous	180mg/kg (180mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 6, Pg. 477, 1914/1915.