3-Bromoaniline(591-19-5) MS
Product Name3-Bromoaniline
CAS591-19-5
Molecular FormulaC6H6BrN
Molecular Weight172.02
InChIInChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKey DHYHYLGCQVVLOQ-UHFFFAOYSA-N
SmilesC1(N)=CC=CC(Br)=C1
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MassMS-NW-2613 m-bromoaniline C6H6BrN (Mass of molecular ion: 171)
Source Temperature: 280 °C Sample Temperature: 170 °C Reservoir, 75 eV
26.0 1.0 28.0 3.4 37.0 3.8 38.0 7.7 39.0 16.4 40.0 2.2 41.0 5.5 42.0 2.1 44.5 1.2 45.5 4.3 49.0 1.2 50.0 4.3 51.0 2.5 52.0 7.7 53.0 1.3 54.0 1.5 61.0 3.6 62.0 5.8 63.0 13.7 64.0 8.5 65.0 61.6 66.0 7.7 74.0 2.3 75.0 1.8 79.0 1.2 81.0 1.2 85.5 2.3 86.5 2.3 90.0 2.9 91.0 9.5 92.0 55.3 93.0 3.9 117.0 1.1 119.0 1.0 143.0 1.9 145.0 2.1 171.0 100.0 172.0 7.4 173.0 99.3 174.0 7.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H6 Br N 10.4 mol% in CDCl3 m-bromoaniline 
Assign. Shift(ppm)
A 6.94 B 6.83 C 6.78 D 6.54 E 3.60
Hz ppm Int.632.81 7.066 69 631.44 7.051 41 625.88 6.989 116 624.50 6.973 258 618.13 6.902 204 617.13 6.891 347 616.50 6.884 253 614.69 6.864 421 613.06 6.846 310 609.06 6.801 180 607.69 6.786 511 606.81 6.776 264 605.75 6.764 388 605.19 6.758 158 604.13 6.746 58 590.31 6.592 200 588.56 6.572 196 588.06 6.567 172 586.44 6.549 135 583.00 6.510 139 581.06 6.488 170 579.06 6.466 109 322.38 3.600 1000
in CDCl3
liquid film
OXIDATION WITH PERBENZOIC ACID
