3-Cyanophenol(873-62-1) IR2
Product Name3-Cyanophenol
CAS873-62-1
Molecular FormulaC7H5NO
Molecular Weight119.12
InChIInChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
InChIKey SGHBRHKBCLLVCI-UHFFFAOYSA-N
SmilesC(#N)C1=CC=CC(O)=C1
-
MassMS-NW-8723 m-hydroxybenzonitrile C7H5NO (Mass of molecular ion: 119)
Source Temperature: 270 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.4 37.0 2.9 38.0 4.3 39.0 6.2 40.0 1.1 41.0 2.4 45.5 1.3 50.0 2.7 51.0 2.2 52.0 3.0 53.0 1.6 59.5 1.9 61.0 1.5 62.0 2.7 63.0 9.0 64.0 16.0 65.0 3.6 75.0 1.8 76.0 1.4 80.0 1.3 90.0 4.4 91.0 21.0 92.0 3.6 119.0 100.0 120.0 8.2
400 MHz in CDCl3
-
1H NMR 399.65 MHz C7 H5 N O 0.038 g : 0.5 ml CDCl3 m-hydroxybenzonitrile 
Assign. Shift(ppm)
A 7.349 B 7.235 C 7.178 D 7.151 E 6.85
Hz ppm Int.2946.41 7.373 401 2945.92 7.372 410 2938.23 7.353 1000 2930.54 7.333 650 2930.05 7.332 704 2895.75 7.246 508 2894.29 7.243 754 2893.19 7.240 658 2888.06 7.227 406 2886.60 7.223 587 2885.62 7.221 476 2870.61 7.183 590 2869.63 7.181 536 2868.53 7.178 892 2868.04 7.177 873 2867.07 7.174 831 2866.58 7.173 731 2863.16 7.165 671 2862.18 7.162 709 2860.60 7.158 447 2859.62 7.156 412 2854.98 7.144 506 2854.00 7.142 523 2852.42 7.138 429 2851.44 7.135 390 2738.53 6.853 126
in CDCl3
KBr disc
nujol mull
