Tris(4-bromophenyl)amine(4316-58-9) MS
Product NameTris(4-bromophenyl)amine
CAS4316-58-9
Molecular FormulaC18H12Br3N
Molecular Weight482.01
InChIInChI=1S/C18H12Br3N/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H
InChIKey ZRXVCYGHAUGABY-UHFFFAOYSA-N
SmilesC1(N(C2=CC=C(Br)C=C2)C2=CC=C(Br)C=C2)=CC=C(Br)C=C1
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MassMS-IW-3624 4,4',4''-tribromotriphenylamine C18H12Br3N (Mass of molecular ion: 479)
Source Temperature: 180 °C Sample Temperature: 140 °C Direct, 75 eV
39.0 1.5 50.0 4.9 51.0 1.8 62.0 1.0 63.0 5.6 64.0 2.3 74.0 1.7 75.0 8.9 76.0 9.9 77.0 1.4 89.0 1.2 90.0 1.8 102.0 1.0 106.5 1.6 107.5 2.4 113.0 1.0 114.0 1.3 115.0 1.5 119.5 3.6 120.0 3.7 120.5 30.8 121.0 54.1 121.5 10.5 122.0 1.0 138.0 1.5 139.0 9.8 140.0 9.8 141.0 1.3 152.0 1.0 155.0 3.9 157.0 3.9 160.5 6.9 161.0 1.7 161.5 6.7 162.0 1.4 164.0 2.7 165.0 3.3 166.0 19.6 167.0 3.0 215.0 1.3 219.0 4.6 221.0 4.4 239.0 2.0 240.0 5.3 241.0 21.7 242.0 8.8 243.0 1.6 245.0 1.4 247.0 1.2 319.0 1.6 320.0 5.4 321.0 23.1 322.0 9.5 323.0 21.4 324.0 4.2 399.0 3.8 400.0 2.5 401.0 8.2 402.0 4.4 403.0 5.5 404.0 2.3 405.0 1.0 479.0 34.3 480.0 7.3 481.0 100.0 482.0 20.3 483.0 98.0 484.0 19.6 485.0 32.9 486.0 6.4
400 MHz in CDCl3
parameter in CDCl3
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1H NMR 399.65 MHz C18 H12 Br3 N 0.048 g : 0.5 ml CDCl3 4,4',4''-tribromotriphenylamine 
Assign. Shift(ppm)
A 7.346 B 6.922
Hz ppm Int.2943.97 7.367 106 2940.92 7.359 825 2938.72 7.354 282 2934.20 7.342 291 2932.01 7.337 1000 2928.96 7.329 114 2773.80 6.941 123 2770.75 6.933 894 2768.55 6.928 292 2763.92 6.916 272 2761.72 6.911 870 2758.67 6.903 95
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1H NMR 300 MHz C18 H12 Br3 N in CDCl3 4,4',4''-tribromotriphenylamine Parameter ppm Hz
D(A) 7.324 D(B) 6.896 J(A,A') 2.63 J(A,B) 8.84 J(A,B') 0.38 J(A',B) 0.38 J(A',B') 8.84 J(B,B') 2.75 ALLENDOERFER,R.D. ET AL. J.PHYS.CHEM. 72, 1217 (1968)
Hz ppm Int.2205.05 7.350 91 2201.91 7.340 856 2199.69 7.332 304 2195.04 7.317 327 2192.80 7.309 999 2189.69 7.299 113 2076.32 6.921 113 2073.21 6.911 1000 2070.97 6.903 327 2066.31 6.888 304 2064.09 6.880 856 2060.95 6.870 91
in CDCl3
KBr disc
nujol mull
