Tetrabutylphosphonium bromide(3115-68-2) IR1
Product NameTetrabutylphosphonium bromide
CAS3115-68-2
Molecular FormulaC16H36BrP
Molecular Weight339.33
InChIInChI=1S/C16H36P.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
InChIKey RKHXQBLJXBGEKF-UHFFFAOYSA-M
Smiles[P+](CCCC)(CCCC)(CCCC)CCCC.[Br-]
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MassMS-NW-7052 tetrabutylphosphonium bromide C16H36BrP (Mass of molecular ion: 338)
Source Temperature: 220 °C Sample Temperature: 240 °C Direct, 75 eV
18.0 1.5 27.0 3.5 28.0 1.4 29.0 8.8 39.0 2.6 41.0 9.2 43.0 1.8 45.0 1.4 47.0 1.5 48.0 1.6 53.0 1.1 55.0 6.7 56.0 1.4 57.0 2.1 59.0 3.0 61.0 8.2 62.0 13.8 69.0 1.1 71.0 1.0 73.0 2.0 74.0 1.9 75.0 2.7 76.0 22.3 77.0 1.1 80.0 2.2 81.0 1.0 82.0 2.2 87.0 1.4 88.0 2.0 89.0 3.6 90.0 3.7 102.0 1.8 103.0 2.7 104.0 6.7 115.0 1.0 116.0 1.3 117.0 1.7 118.0 6.9 131.0 3.8 132.0 1.3 145.0 2.5 146.0 4.7 160.0 3.2 173.0 6.1 174.0 1.9 187.0 1.2 201.0 3.5 202.0 5.0 203.0 1.5 229.0 7.9 230.0 1.8 257.0 3.6 258.0 1.7 259.0 100.0 260.0 18.3 261.0 1.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C16 H36 Br P 0.040 g : 0.5 ml CDCl3 tetrabutylphosphonium bromide 
Assign. Shift(ppm)
A 2.458 B 1.55 C 0.983
Hz ppm Int.996.58 2.494 100 991.46 2.481 121 988.16 2.473 124 983.64 2.462 183 980.47 2.454 169 978.52 2.449 146 967.41 2.421 137 630.98 1.579 153 627.81 1.571 245 623.78 1.561 361 620.24 1.552 498 616.82 1.544 369 612.67 1.534 316 399.41 1.000 464 392.46 0.983 1000 385.38 0.965 347
in CDCl3
KBr disc
nujol mull
