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CAS No.: | 7430-15-1 |
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Name: | PHENYLTRIETHYLAMMONIUM CHLORIDE |
Molecular Structure: | |
Formula: | C12H20ClN |
Molecular Weight: | 213.75 |
Synonyms: | Ammonium,triethylphenyl-, chloride (8CI);Benzenaminium, N,N,N-triethyl-, chloride(9CI);Phenyltriethylammonium chloride;Triethylphenylammonium chloride; |
PSA: | 0.00000 |
LogP: | 0.05760 |
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The IUPAC name of Benzenaminium,N,N,N-triethyl-, chloride (1:1) is triethyl(phenyl)azanium chloride. With the CAS registry number 7430-15-1, it is also named as N,N,N-Triethylbenzenaminium chloride. The product's categories are Ammonium Chlorides (Quaternary); Quaternary Ammonium Compounds. Besides, it should be sealed in a cool and dry place. In addition, its molecular formula is C12H20ClN and molecular weight is 213.7469.
The other characteristics of Benzenaminium,N,N,N-triethyl-, chloride (1:1) can be summarized as: (1)ACD/LogP: -2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.52; (4)ACD/LogD (pH 7.4): -2.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.02; (8)ACD/KOC (pH 7.4): 1.02; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Rotatable Bond Count: 4; (13)Exact Mass: 213.128427; (14)MonoIsotopic Mass: 213.128427; (15)Topological Polar Surface Area: 0; (16)Heavy Atom Count: 14; (17)Complexity: 124.
People can use the following data to convert to the molecule structure.
(1)SMILES: [Cl-].c1ccccc1[N+](CC)(CC)CC
(2)InChI: InChI=1/C12H20N.ClH/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;/h7-11H,4-6H2,1-3H3;1H/q+1;/p-1
(3)InChIKey: ICTMDIORIDZWQN-REWHXWOFAB
(4)Std. InChI: InChI=1S/C12H20N.ClH/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;/h7-11H,4-6H2,1-3H3;1H/q+1;/p-1
(5)Std. InChIKey: ICTMDIORIDZWQN-UHFFFAOYSA-M