2-Cyanophenol(611-20-1) IR1
Product Name2-Cyanophenol
CAS611-20-1
Molecular FormulaC7H5NO
Molecular Weight119.12
InChIInChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
InChIKey CHZCERSEMVWNHL-UHFFFAOYSA-N
SmilesC(#N)C1=CC=CC=C1O
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MassMS-NW-7664 o-hydroxybenzonitrile C7H5NO (Mass of molecular ion: 119)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
26.0 1.9 27.0 2.5 28.0 4.3 29.0 1.7 37.0 8.1 38.0 11.6 39.0 12.7 40.0 1.7 41.0 4.9 42.0 1.0 44.0 1.0 44.5 3.0 45.0 1.0 45.5 6.4 49.0 1.8 50.0 5.9 51.0 4.0 52.0 9.3 53.0 3.4 61.0 4.1 62.0 6.2 63.0 22.2 64.0 31.5 65.0 7.4 66.0 1.1 74.0 1.8 75.0 3.3 76.0 2.6 87.0 1.2 88.0 1.4 90.0 5.8 91.0 91.4 92.0 12.5 119.0 100.0 120.0 9.8
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C7 H5 N O 0.041 g : 0.5 ml CDCl3 o-hydroxybenzonitrile 
Assign. Shift(ppm)
A 7.50 B 7.45 C 7.10 D 7.06 E 6.95 CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.686.88 7.670 35 685.19 7.651 36 675.63 7.544 816 673.81 7.524 470 668.63 7.466 996 667.88 7.458 1000 666.94 7.447 654 666.19 7.439 708 661.31 7.384 595 659.50 7.364 375 653.50 7.297 77 645.00 7.202 40 644.31 7.195 41 643.00 7.180 41 641.38 7.162 45 636.25 7.105 564 635.56 7.097 726 632.88 7.067 204 630.19 7.037 533 629.06 7.024 483 627.69 7.009 464 626.44 6.995 401 623.31 6.960 388 621.69 6.942 561 618.00 6.901 79 615.25 6.870 248 614.19 6.858 222 610.81 6.821 40
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1H NMR 399.65 MHz C7 H5 N O 0.049 g : 0.5 ml CDCl3 o-hydroxybenzonitrile Assign. Shift(ppm)
A 7.50 B 7.47 C 7.059 D 7.04 E 6.961
Hz ppm Int.3000.24 7.508 543 2998.78 7.504 654 2992.43 7.488 622 2990.97 7.484 1000 2989.38 7.480 366 2986.69 7.474 106 2986.33 7.473 106 2983.52 7.466 481 2982.54 7.463 515 2981.93 7.462 452 2980.96 7.459 395 2975.10 7.445 395 2973.39 7.440 322 2825.32 7.070 614 2816.89 7.049 557 2789.79 6.981 467 2788.82 6.979 455 2782.10 6.962 758 2781.37 6.960 727 2777.71 6.951 84 2777.34 6.950 84 2774.54 6.943 404 2773.68 6.941 386
in CDCl3
KBr disc
nujol mull
