ETHYL 3-NITROBENZOATE(618-98-4) IR2
Product NameETHYL 3-NITROBENZOATE
CAS618-98-4
Molecular FormulaC9H9NO4
Molecular Weight195.17
InChIInChI=1S/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
InChIKey MKBIJCPQTPFQKQ-UHFFFAOYSA-N
SmilesC(OCC)(=O)C1=CC=CC([N+]([O-])=O)=C1
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MassMS2016-05351CW ethyl m-nitrobenzoate C9H9NO4 (Mass of molecular ion: 195)
Source Temperature: 245 °C Sample Temperature: 20 °C Direct, 70 eV
27.0 1.4 29.0 2.8 45.0 2.8 50.0 5.7 51.0 1.6 63.0 1.1 64.0 1.1 65.0 8.5 74.0 2.6 75.0 7.3 76.0 17.5 77.0 2.5 92.0 3.3 93.0 2.0 103.0 4.2 104.0 26.9 105.0 2.4 121.0 16.7 122.0 3.2 134.0 9.6 135.0 22.5 136.0 2.0 137.0 3.2 149.0 1.4 150.0 100.0 151.0 16.6 152.0 1.9 167.0 30.0 168.0 4.3 178.0 5.2 179.0 1.5 195.0 17.2 196.0 1.9
400 MHz in CDCl3
in DMSO-d6
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1H NMR 399.65 MHz C9 H9 N O4 0.042 g : 0.5 ml CDCl3 ethyl m-nitrobenzoate 
Assign. Shift(ppm)
A 8.862 B 8.420 C 8.386 D 7.673 E 4.456 F 1.447
Hz ppm Int.3544.16 8.869 125 3543.70 8.868 140 3542.63 8.865 154 3541.87 8.863 188 3540.19 8.859 139 3539.73 8.858 127 3371.28 8.436 92 3370.21 8.433 106 3368.99 8.430 95 3367.77 8.427 103 3363.04 8.415 98 3361.97 8.413 117 3360.75 8.410 107 3359.53 8.407 109 3356.78 8.400 113 3355.71 8.397 126 3355.26 8.396 138 3354.03 8.393 100 3349.00 8.380 116 3347.93 8.378 132 3347.47 8.377 149 3346.25 8.373 97 3074.80 7.694 123 3074.34 7.693 127 3066.56 7.674 232 3058.78 7.654 108 3058.32 7.653 110 1792.14 4.485 142 1784.97 4.467 461 1777.80 4.449 480 1770.63 4.431 159 585.78 1.466 475 578.61 1.448 1000 571.44 1.430 484
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in CDCl3
in DMSO-d6
KBr disc
Nujol
4880 A,200 M,powder
