BENZYLTRIMETHYLAMMONIUM CHLORIDE, 60%AQUEOUS SOLUTION

• CAS: 56-93-9
• Catalog Number: ACM56939
• Category: Ammonium Ionic Liquids
• Molecular Weight: 185.695g/mol
• Molecular Formula: C10H16ClN
• Synonyms: CAS-56-93-9; F8880-1007; ACMC-209lv0; Tmbac; BCP24461; EC 200-300-3; ST51046799; benzyltrimethyl-ammonium chloride; AN-23571; Tox21_303260
• IUPAC Name: benzyl(trimethyl)azanium;chloride
• Canonical SMILES: C[N+](C)(C)CC1=CC=CC=C1.[Cl-]
• InChI: InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
• InChI Key: KXHPPCXNWTUNSB-UHFFFAOYSA-M
• Melting Point: 469 ° F (NTP, 1992);243 DEG C
• Density: 1.07 at 68 ° F (USCG, 1999);1.07 @ 20 deg C/20 deg C
• Solubility: greater than or equal to 100 mg/mL at 65.3° F (NTP, 1992);VERY SOL IN WATER, SOL IN HOT ACETONE;Readily sol in ethanol, butanol, and water; slightly sol in butyl phthalate and tributyl phosphate;>27.9 [ug/mL]
• Application: Solvent for cellulose, gelling inhibitor in polyester resins, intermediate.
• Storage: Store below +30°C.
• Color/Form: CRYSTALLIZED FROM ACETONE;Colorless crystals;Light yellow, liquid (@ 15 deg C and 1 atm)
• Complexity: 107
• Covalently-Bonded Unit Count: 2
• Decomposition: When heated to decomposition it emits very toxic fumes of /hydrogen chloride and nitrogen oxides/.
• EC Number: 200-300-3
• Exact Mass: 185.097g/mol
• H-Bond Acceptor: 1
• Heavy Atom Count: 12
• Monoisotopic Mass: 185.097g/mol
• Octanol Water Partition Coefficient: -2.17 (LogP);log Kow = -2.17
• Odor: Mild almond odor
• Other Experimental: Properties of 60% soln; wt/gal /bulk density/: 8.90 lb; FP: less than -50 deg C;Stable up to 135 C, above which benzyl chloride and trimethylamine are formed.
• Physical Description: BENZYLTRIMETHYLAMMONIUM CHLORIDE is a light yellow liquid with a mild almond odor. May float or sink in water. (USCG, 1999);Liquid
• Rotatable Bond Count: 2
• RTECS Number: BO8400000
• Stability: STABLE UP TO 135 DEG C, ABOVE WHICH BENZYL CHLORIDE & TRIMETHYLAMINE ARE FORMED
• Topological Polar Surface Area: 0A^2
• UNII: VNK45Y7BA1

Synthetic Use

Upstream Synthesis Route 1

• 122-08-7

• 56-93-9

Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 14, p. 4763 - 4769

Downstream Synthesis Route 1

• 122-99-6
• 56-93-9

• 622-86-6

Reference: [1] Patent: US5091577, 1992, A,

Downstream Synthesis Route 2

• 56-93-9
• 79-04-9
• 99-57-0

• 81721-87-1

Reference: [1] Patent: US2011/98311, 2011, A1,

Downstream Synthesis Route 3

• 103-83-3
• 56-93-9

• 102-05-6

Reference: [1]Journal of the American Chemical Society,1950,vol. 72,p. 2958,2960

Downstream Synthesis Route 4

• 56-93-9

• 114971-52-7

Reference: [1]Tetrahedron Letters,2012,vol. 53,p. 5555 - 5558
[2]Synthesis,1988,p. 545 - 546
[3]Chemistry Letters,1987,p. 2109 - 2112
[4]Chemical Communications,2013,vol. 49,p. 4346 - 4348

Downstream Synthesis Route 5

• 56-93-9

• 121309-88-4

Reference: [1]Kajigaeshi, Shoji; Kakinami, Takaaki; Moriwaki, Masayuki; Tanaka, Toshio; Fujisaki, Shizuo
[Tetrahedron Letters, 1988, vol. 29, # 45, p. 5783 - 5786]

* For details of the synthesis route, please refer to the original source to ensure accuracy.