2-(2-HYDROXYETHYLAMINO)-5-NITROBENZONITRILE(63989-40-2) IR1
Product Name2-(2-HYDROXYETHYLAMINO)-5-NITROBENZONITRILE
CAS63989-40-2
Molecular FormulaC9H9N3O3
Molecular Weight207.19
InChIInChI=1S/C9H9N3O3/c10-6-7-5-8(12(14)15)1-2-9(7)11-3-4-13/h1-2,5,11,13H,3-4H2
InChIKey AADOGXABUHCROC-UHFFFAOYSA-N
SmilesC(#N)C1=CC([N+]([O-])=O)=CC=C1NCCO
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MassMS-IW-2653 2-(2-hydroxyethylamino)-5-nitrobenzonitrile C9H9N3O3 (Mass of molecular ion: 207)
Source Temperature: 140 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.3 18.0 6.5 27.0 1.7 28.0 3.5 30.0 1.0 31.0 1.7 38.0 1.1 39.0 1.2 43.0 1.0 45.0 1.1 50.0 3.2 51.0 1.9 52.0 2.1 62.0 1.4 63.0 2.3 64.0 1.3 74.0 1.3 75.0 4.3 76.0 7.8 77.0 1.9 78.0 1.0 88.0 1.2 89.0 1.3 90.0 2.2 101.0 2.3 102.0 3.0 103.0 10.9 104.0 2.2 117.0 1.0 118.0 2.9 129.0 7.0 130.0 54.5 131.0 6.5 146.0 1.4 160.0 4.0 176.0 100.0 177.0 13.6 178.0 1.2 207.0 23.8 208.0 2.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H9 N3 O3 0.031 g : 0.5 ml DMSO-d6 2-(2-hydroxyethylamino)-5-nitrobenzonitrile 
Assign. Shift(ppm)
A 8.410 B 8.190 C *1 7.37 D 6.975 E *1 4.92 F 3.601 G 3.413
Hz ppm Int.3362.55 8.414 968 3359.86 8.408 1000 3279.79 8.207 305 3279.30 8.206 328 3277.10 8.200 296 3276.49 8.199 310 3270.26 8.183 322 3269.65 8.182 345 3267.46 8.176 316 3266.97 8.175 319 2951.54 7.386 136 2945.92 7.372 252 2940.31 7.358 136 2792.60 6.988 647 2787.48 6.975 36 2782.96 6.964 627 1973.14 4.938 362 1967.65 4.924 827 1962.16 4.910 379 1448.36 3.625 236 1442.50 3.610 735 1436.89 3.596 818 1431.15 3.582 317 1372.56 3.435 280 1366.82 3.421 707 1360.96 3.406 635 1355.10 3.391 209
in DMSO-d6
KBr disc
nujol mull
