4-Nitroaniline(100-01-6) Raman
Product Name4-Nitroaniline
CAS100-01-6
Molecular FormulaC6H6N2O2
Molecular Weight138.12
InChIInChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChIKey TYMLOMAKGOJONV-UHFFFAOYSA-N
SmilesC1(N)=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-1703 p-nitroaniline C6H6N2O2 (Mass of molecular ion: 138)
Source Temperature: 190 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 1.0 18.0 2.5 26.0 2.1 27.0 3.5 28.0 10.7 30.0 9.4 37.0 4.7 38.0 10.8 39.0 37.2 40.0 4.2 41.0 12.4 42.0 3.9 44.0 1.2 49.0 1.0 50.0 5.0 51.0 5.4 52.0 14.5 53.0 9.8 54.0 4.2 61.0 3.6 62.0 7.0 63.0 15.4 64.0 11.5 65.0 100.0 66.0 12.2 74.0 2.0 75.0 1.4 79.0 1.5 80.0 18.7 81.0 1.3 90.0 1.6 91.0 4.7 92.0 41.9 93.0 3.0 108.0 44.9 109.0 3.2 122.0 3.3 138.0 73.5 139.0 5.5
parameter in acetone
90 MHz in CDCl3
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1H NMR 300 MHz C6 H6 N2 O2 9 mol% in acetone p-nitroaniline 
Parameter ppm Hz
D(A) 8.02 D(B) 6.76 J(A,A') 3.0 J(A,B) 8.9 J(A,B') 0.3 J(A',B) 0.3 J(A',B') 8.9 J(B,B') 2.3 D(C) 5.97 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
Hz ppm Int.2413.75 8.046 35 2410.67 8.036 319 2408.48 8.028 108 2403.66 8.012 111 2401.45 8.005 335 2398.37 7.995 37 2035.64 6.785 37 2032.56 6.775 335 2030.37 6.768 111 2025.55 6.752 108 2023.35 6.744 320 2020.26 6.734 35 1790.99 5.970 1000
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1H NMR 89.56 MHz C6 H6 N2 O2 0.041 g : 0.5 ml CDCl3 p-nitroaniline Assign. Shift(ppm)
A 7.972 B 6.71 C 6.64
Hz ppm Int.722.06 8.063 77 718.94 8.028 609 716.94 8.006 178 715.13 7.985 44 711.75 7.948 227 709.75 7.925 693 706.56 7.890 80 601.94 6.722 403 598.94 6.688 1000 596.81 6.664 318 591.75 6.608 262 589.69 6.585 700 586.50 6.549 96 582.38 6.503 26 581.88 6.498 26 580.94 6.487 23 580.56 6.483 23
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
ANION RADICAL(13C), ELECTRORED. IN DMF
