(3,4-Dimethoxyphenyl)acetonitrile(93-17-4) IR1
Product Name(3,4-Dimethoxyphenyl)acetonitrile
CAS93-17-4
Molecular FormulaC10H11NO2
Molecular Weight177.2
InChIInChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3
InChIKey ASLSUMISAQDOOB-UHFFFAOYSA-N
SmilesC1(CC#N)=CC=C(OC)C(OC)=C1
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MassMS-NW-6535 (3,4-dimethoxyphenyl)acetonitrile C10H11NO2 (Mass of molecular ion: 177)
Source Temperature: 250 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 3.6 18.0 1.2 27.0 1.3 28.0 2.1 29.0 1.2 31.0 2.1 37.0 1.4 38.0 2.7 39.0 6.2 41.0 1.1 50.0 4.7 51.0 7.9 52.0 2.1 53.0 2.1 55.0 1.3 62.0 2.5 63.0 7.3 64.0 8.1 65.0 9.7 66.0 1.9 74.0 1.1 75.0 2.3 76.0 4.5 77.0 11.1 78.0 3.6 79.0 7.1 80.0 1.2 89.0 4.2 90.0 3.4 91.0 9.0 92.0 1.8 93.0 1.2 94.0 19.6 95.0 1.7 102.0 1.4 103.0 2.7 104.0 2.8 105.0 6.4 106.0 5.4 107.0 30.1 108.0 2.8 116.0 9.4 117.0 1.3 119.0 5.3 130.0 1.9 131.0 1.7 132.0 1.5 134.0 10.6 135.0 2.3 146.0 6.4 151.0 1.4 160.0 1.0 161.0 1.7 162.0 42.7 163.0 4.4 176.0 1.9 177.0 100.0 178.0 11.4 179.0 1.1
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C10 H11 N O2 0.048 g : 0.5 ml CDCl3 (3,4-dimethoxyphenyl)acetonitrile 
Assign. Shift(ppm)
A 6.86 B 6.85 C 6.814 D *1 3.885 E *1 3.872 F 3.692 A AND B WERE CONFIRMED BY LAOCN PROGRAM. 90MHZ. : HSP-03-261
Hz ppm Int.2748.78 6.878 25 2747.56 6.875 22 2747.07 6.874 26 2740.60 6.858 147 2739.99 6.856 122 2738.28 6.852 291 2737.67 6.851 263 2729.98 6.831 36 2723.63 6.816 123 2722.53 6.813 119 1559.81 3.903 37 1552.73 3.886 957 1547.49 3.873 1000 1480.59 3.705 22 1479.13 3.702 29 1475.59 3.693 518
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1H NMR 89.56 MHz C10 H11 N O2 0.046 g : 0.5 ml CDCl3 (3,4-dimethoxyphenyl)acetonitrile Assign. Shift(ppm)
A 6.86 B 6.84 C 6.82 D *1 3.884 E *1 3.870 F 3.688
Hz ppm Int.614.06 6.857 178 613.00 6.845 329 610.13 6.813 101 347.88 3.885 802 346.63 3.871 1000 330.31 3.689 354
in CDCl3
KBr disc
nujol mull
