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Reported in EPA TSCA Inventory.
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. |