3-BROMO-4-METHOXYPHENYLACETONITRILE(772-59-8) IR1
Product Name3-BROMO-4-METHOXYPHENYLACETONITRILE
CAS772-59-8
Molecular FormulaC9H8BrNO
Molecular Weight226.07
InChIInChI=1S/C9H8BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
InChIKey OBJKHHRZMIIEOK-UHFFFAOYSA-N
SmilesC1(CC#N)=CC=C(OC)C(Br)=C1
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MassMS-IW-3603 (3-bromo-4-methoxyphenyl)acetonitrile C9H8BrNO (Mass of molecular ion: 225)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 1.2 27.0 1.3 28.0 1.2 37.0 1.3 38.0 2.3 39.0 3.7 50.0 9.1 51.0 9.8 52.0 2.7 53.0 2.8 61.0 2.3 62.0 5.5 63.0 9.9 64.0 2.3 65.0 1.8 74.0 3.8 75.0 10.3 76.0 15.8 77.0 9.0 78.0 2.3 87.0 1.9 88.0 3.7 89.0 10.8 90.0 2.8 91.0 7.5 102.0 15.7 103.0 54.7 104.0 4.9 105.0 1.9 114.0 2.8 115.0 4.2 116.0 10.9 117.0 2.7 118.0 2.5 119.0 1.5 130.0 4.9 131.0 3.0 132.0 1.0 146.0 100.0 147.0 12.5 182.0 4.9 184.0 5.0 194.0 1.0 196.0 1.1 210.0 9.9 211.0 1.0 212.0 9.6 224.0 2.4 225.0 70.2 226.0 9.4 227.0 68.2 228.0 7.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H8 Br N O 0.030 g : 0.5 ml CDCl3 (3-bromo-4-methoxyphenyl)acetonitrile 
Assign. Shift(ppm)
A 7.501 B 7.245 C 6.892 D 3.898 E 3.679
Hz ppm Int.2999.27 7.505 128 2998.66 7.504 84 2997.68 7.501 83 2996.95 7.499 129 2901.86 7.262 38 2901.12 7.260 65 2900.51 7.258 42 2899.54 7.256 41 2898.80 7.254 61 2898.19 7.252 37 2893.43 7.240 41 2892.70 7.239 73 2891.97 7.237 47 2891.11 7.235 45 2890.38 7.233 69 2889.77 7.231 40 2758.54 6.903 143 2750.00 6.882 127 1557.98 3.899 1000 1470.58 3.680 435
in CDCl3
KBr disc
nujol mull
