4-Nitrosophenol (104-91-6) MS
Product Name4-Nitrosophenol
CAS104-91-6
Molecular FormulaC6H5NO2
Molecular Weight123.11
InChIInChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H
InChIKey JSTCPNFNKICNNO-UHFFFAOYSA-N
SmilesC1(O)=CC=C(N=O)C=C1
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MassMS-NW-1382 p-nitrosophenol C6H5NO2 (Mass of molecular ion: 123)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.4 25.0 1.4 26.0 10.0 27.0 3.2 28.0 3.9 29.0 1.4 30.0 1.7 37.0 3.4 38.0 6.9 39.0 24.1 40.0 2.6 41.0 2.2 44.0 1.0 49.0 1.1 50.0 5.1 51.0 12.4 52.0 23.7 53.0 7.6 54.0 5.4 55.0 1.3 61.0 2.4 62.0 4.0 63.0 8.9 64.0 5.6 65.0 46.7 66.0 3.8 68.0 4.3 69.0 1.7 74.0 1.0 75.0 1.3 76.0 1.1 77.0 1.2 78.0 7.7 79.0 1.8 80.0 14.0 81.0 1.4 92.0 1.3 93.0 13.8 94.0 1.6 95.0 14.2 96.0 1.0 106.0 1.2 107.0 4.4 109.0 1.5 123.0 100.0 124.0 7.1
400 MHz in DMSO-d6
90 MHz in DMSO-d6
parameter in dioxane
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1H NMR 399.65 MHz C6 H5 N O2 0.037 g : 0.5 ml DMSO-d6 p-nitrosophenol 
Assign. Shift(ppm)
A 13. B 7.66 C 6.631 90MHZ:HSP-03-885
Hz ppm Int.3066.15 7.673 598 3059.10 7.655 618 2667.20 6.674 49 2666.78 6.673 51 2666.35 6.672 49 2663.79 6.666 86 2655.02 6.644 1000 2645.62 6.620 986 2636.86 6.598 135 2636.01 6.596 124 2634.51 6.593 97 2633.66 6.590 92 2633.02 6.589 85 2632.16 6.587 75 2631.73 6.586 75 2630.88 6.583 68 2630.45 6.582 63 2629.81 6.581 61 2628.96 6.579 53 2627.67 6.575 50
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1H NMR 89.56 MHz C6 H5 N O2 0.040 g : 0.5 ml DMSO-d6 p-nitrosophenol Assign. Shift(ppm)
A 7.654 B 6.630
Hz ppm Int.694.00 7.749 76 693.00 7.738 44 691.13 7.717 666 689.19 7.696 198 686.25 7.663 32 685.69 7.657 27 683.19 7.629 203 681.25 7.607 831 678.38 7.575 121 600.94 6.710 69 598.38 6.682 1000 593.75 6.630 32 592.63 6.618 27 592.13 6.612 28 588.56 6.572 817 586.00 6.544 68
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1H NMR 300 MHz C6 H5 N O2 5-10 wt% in dioxane p-nitrosophenol Parameter ppm Hz
D(A) 6.444 D(B) 7.725 D(C) 7.215 D(D) 6.431 J(A,B) 10.18 J(A,C) 0.02 J(A,D) 1.76 J(B,C) 2.55 J(B,D) 0.06 J(C,D) 10.15 D(E) 11.68 NORRIS,R.K. & STERNHELL,S. AUST.J.CHEM. 22, 935 (1969) OH(E) IS BROAD : TEMPERATURE AND CONCENTRATION DEPENDENT.
Hz ppm Int.3504.01 11.680 1000 2324.12 7.747 210 2321.38 7.738 236 2317.86 7.726 21 2313.66 7.712 215 2311.31 7.704 249 2170.90 7.236 239 2168.55 7.228 200 2164.40 7.215 21 2160.88 7.203 260 2158.14 7.194 217 1939.21 6.464 201 1937.50 6.458 333 1935.11 6.450 280 1933.44 6.445 244 1928.90 6.430 225 1927.28 6.424 253 1924.89 6.416 304 1923.18 6.411 183
in DMSO-d6
KBr disc
nujol mull
