1-Bromo-4-nitrobenzene(586-78-7) MS
Product Name1-Bromo-4-nitrobenzene
CAS586-78-7
Molecular FormulaC6H4BrNO2
Molecular Weight202.01
InChIInChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
InChIKey ZDFBKZUDCQQKAC-UHFFFAOYSA-N
SmilesC1(Br)=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-8782 p-bromonitrobenzene C6H4BrNO2 (Mass of molecular ion: 201)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.1 26.0 1.0 28.0 4.0 30.0 17.3 37.0 5.6 38.0 8.5 39.0 2.9 49.0 4.0 50.0 60.2 51.0 8.5 61.0 2.7 62.0 3.0 63.0 7.6 64.0 6.5 73.0 6.6 74.0 31.7 75.0 100.0 76.0 80.4 77.0 5.3 80.0 1.3 82.0 1.2 90.0 1.1 92.0 3.8 105.0 1.0 107.0 1.0 117.0 2.2 119.0 2.1 129.0 2.8 131.0 2.8 143.0 25.0 144.0 1.4 145.0 24.2 146.0 1.4 155.0 73.9 156.0 5.6 157.0 71.6 158.0 4.9 171.0 45.0 172.0 3.1 173.0 44.0 174.0 3.0 185.0 2.6 187.0 2.6 201.0 84.0 202.0 6.0 203.0 81.6 204.0 5.9
90 MHz in CDCl3
parameter in acetone
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1H NMR 89.56 MHz C6 H4 Br N O2 0.041 g : 0.5 ml CDCl3 p-bromonitrobenzene 
Assign. Shift(ppm)
A 8.096 B 7.694 J(A,B)=9.1HZ
Hz ppm Int.733.25 8.188 57 730.56 8.158 579 728.44 8.134 203 726.88 8.117 33 723.69 8.081 233 721.44 8.056 902 718.81 8.027 127 695.38 7.765 120 692.75 7.736 1000 690.50 7.710 273 688.81 7.692 37 688.25 7.685 33 685.81 7.658 202 683.63 7.634 609 681.00 7.604 66
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1H NMR 300 MHz C6 H4 Br N O2 6 mol% in acetone p-bromonitrobenzene Parameter ppm Hz
D(A) 8.19 D(B) 7.87 J(A,A') 2.8 J(A,B) 8.6 J(A,B') 0.4 J(A',B) 0.4 J(A',B') 8.6 J(B,B') 2.3 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
Hz ppm Int.2464.56 8.215 89 2461.66 8.206 822 2459.50 8.198 293 2454.93 8.183 322 2452.72 8.176 1000 2449.86 8.166 118 2368.14 7.894 118 2365.28 7.884 999 2363.07 7.877 322 2358.51 7.862 293 2356.34 7.854 823 2353.45 7.845 89
in CDCl3
KBr disc
nujol mull
4880 A,100M,powder
REACTION WITH TERT-BUTYL-MGCL
