P-TOLUENESULFONIC ACID 3-NITROPHENYL ESTER(3899-90-9) IR2
Product NameP-TOLUENESULFONIC ACID 3-NITROPHENYL ESTER
CAS3899-90-9
Molecular FormulaC13H11NO5S
Molecular Weight293.3
InChIInChI=1S/C13H11NO5S/c1-10-5-7-13(8-6-10)20(17,18)19-12-4-2-3-11(9-12)14(15)16/h2-9H,1H3
InChIKey QRMMIQVSVATYQP-UHFFFAOYSA-N
SmilesC1(S(OC2=CC=CC([N+]([O-])=O)=C2)(=O)=O)=CC=C(C)C=C1
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MassMS-NW-9374 m-nitrophenyl p-toluenesulfonate C13H11NO5S (Mass of molecular ion: 293)
Source Temperature: 140 °C Sample Temperature: 80 °C Direct, 75 eV
18.0 2.9 28.0 1.2 30.0 2.0 38.0 1.1 39.0 4.0 41.0 1.4 51.0 1.8 62.0 1.0 63.0 5.7 64.0 4.1 65.0 15.8 66.0 1.0 77.0 1.4 89.0 3.4 90.0 2.2 91.0 100.0 92.0 8.8 139.0 1.8 155.0 88.9 156.0 7.7 157.0 4.5 293.0 21.8 294.0 3.5 295.0 1.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H11 N O5 S 0.031 g : 0.5 ml CDCl3 m-nitrophenyl p-toluenesulfonate 
Assign. Shift(ppm)
A 8.143 B 7.811 C 7.736 D 7.528 E 7.423 F 7.365 G 2.474
Hz ppm Int.3260.38 8.159 94 3259.40 8.156 100 3258.30 8.153 102 3257.20 8.151 100 3252.20 8.138 102 3251.10 8.135 107 3250.00 8.133 113 3249.02 8.130 106 3123.90 7.817 159 3121.70 7.812 295 3119.51 7.806 159 3098.27 7.753 45 3096.31 7.748 328 3094.48 7.743 114 3089.72 7.732 114 3087.77 7.727 377 3085.94 7.722 58 3017.46 7.551 128 3009.16 7.530 288 3000.98 7.510 174 2971.68 7.436 123 2970.70 7.434 131 2969.36 7.430 124 2968.38 7.428 124 2963.50 7.416 90 2962.52 7.413 87 2961.18 7.410 91 2960.21 7.408 84 2948.12 7.377 238 2947.51 7.376 271 2939.45 7.356 245 2938.96 7.354 218 988.77 2.475 1000
in CDCl3
KBr disc
nujol mull
