3-NITROBIPHENYL(2113-58-8) MS
Product Name3-NITROBIPHENYL
CAS2113-58-8
Molecular FormulaC12H9NO2
Molecular Weight199.21
InChIInChI=1S/C12H9NO2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
InChIKey FYRPEHRWMVMHQM-UHFFFAOYSA-N
SmilesC1(C2=CC=CC=C2)=CC=CC([N+]([O-])=O)=C1
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MassMS-KW-0498 3-nitrobiphenyl C12H9NO2 (Mass of molecular ion: 199)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.0 39.0 2.4 41.0 1.2 43.0 1.5 50.0 3.0 51.0 5.8 52.0 1.0 56.0 1.0 57.0 2.1 62.0 1.5 63.0 6.5 65.0 1.2 74.0 2.8 75.0 4.9 75.5 3.7 76.0 18.6 76.5 4.3 77.0 6.4 86.0 1.1 87.0 1.3 99.5 2.1 101.0 1.8 102.0 2.6 115.0 3.7 126.0 4.6 127.0 7.2 139.0 1.4 141.0 8.0 142.0 1.1 150.0 4.9 151.0 20.1 152.0 80.8 153.0 70.9 154.0 9.1 169.0 3.2 199.0 100.0 200.0 13.7 201.0 1.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C12 H9 N O2 0.048 g : 0.5 ml CDCl3 3-nitrobiphenyl 
Assign. Shift(ppm)
A 8.420 B 8.166 C 7.881 D 7.58 E 7.55 to 7.44
Hz ppm Int.756.50 8.447 272 756.06 8.442 322 754.25 8.422 625 752.44 8.402 393 752.06 8.398 404 737.56 8.236 244 736.38 8.223 286 735.31 8.211 223 734.06 8.197 219 729.56 8.147 297 728.31 8.133 358 727.31 8.121 289 726.06 8.107 302 712.25 7.953 208 711.00 7.939 258 710.50 7.934 243 709.25 7.920 233 704.50 7.867 395 703.25 7.853 374 702.75 7.847 463 701.50 7.833 336 687.06 7.672 219 686.13 7.662 501 685.63 7.656 649 683.25 7.629 311 682.13 7.617 385 680.69 7.601 268 679.38 7.586 317 678.44 7.576 962 676.63 7.556 1000 674.88 7.536 396 674.06 7.527 414 672.81 7.513 512 671.00 7.493 747 670.25 7.484 981 668.56 7.465 560 667.94 7.459 452 666.31 7.440 485 665.25 7.428 773 663.06 7.404 815 661.75 7.389 172
in CDCl3
CCl4 solution
KBr disc
