4-Bromoaniline(106-40-1) IR2
Product Name4-Bromoaniline
CAS106-40-1
Molecular FormulaC6H6BrN
Molecular Weight172.02
InChIInChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChIKey WDFQBORIUYODSI-UHFFFAOYSA-N
SmilesC1(N)=CC=C(Br)C=C1
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MassMS-NW-8784 p-bromoaniline C6H6BrN (Mass of molecular ion: 171)
Source Temperature: 270 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 4.8 28.0 2.7 31.0 1.5 37.0 2.4 38.0 5.0 39.0 11.7 40.0 1.6 41.0 4.7 42.0 1.3 44.5 1.9 45.5 13.5 46.0 2.4 50.0 3.3 51.0 1.8 52.0 4.2 61.0 2.4 62.0 4.4 63.0 9.2 64.0 6.5 65.0 59.2 66.0 6.1 74.0 1.7 75.0 1.5 85.5 6.6 86.5 6.4 90.0 2.1 91.0 6.9 92.0 62.6 93.0 4.5 117.0 1.2 119.0 1.2 143.0 2.0 145.0 2.0 171.0 100.0 172.0 7.8 173.0 97.1 174.0 6.8
90 MHz in CDCl3
parameter in acetone
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1H NMR 89.56 MHz C6 H6 Br N 0.048 g : 0.5 ml CDCl3 p-bromoaniline 
Assign. Shift(ppm)
A 7.214 B 6.542 C 3.35
Hz ppm Int.654.13 7.304 61 651.06 7.270 764 650.44 7.263 220 648.88 7.246 260 644.44 7.196 250 642.19 7.171 1000 639.19 7.138 100 592.75 6.619 100 589.75 6.585 984 589.19 6.579 278 587.50 6.560 240 583.06 6.511 214 580.88 6.486 734 577.81 6.452 63 305.06 3.407 31 299.81 3.348 367 295.81 3.303 65 294.25 3.286 38 293.44 3.277 31
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1H NMR 300 MHz C6 H6 Br N 13 mol% in acetone p-bromoaniline Parameter ppm Hz
D(A) 7.15 D(B) 6.61 J(A,A') 2.7 J(A,B) 8.5 J(A,B') 0.3 J(A',B) 0.3 J(A',B') 8.5 J(B,B') 2.5 D(C) 4.30 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
Hz ppm Int.2152.56 7.175 33 2149.46 7.165 317 2147.39 7.158 107 2142.87 7.143 113 2140.77 7.136 355 2137.70 7.126 39 1990.32 6.634 39 1987.24 6.624 358 1985.15 6.617 113 1980.63 6.602 107 1978.56 6.595 319 1975.46 6.585 33 1289.99 4.300 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
