4(5)-NITROINDAN(7436-07-9) IR1
Product Name4(5)-NITROINDAN
CAS7436-07-9
Molecular FormulaC9H9NO2
Molecular Weight163.17
InChIInChI=1S/C9H9NO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2
InChIKey DLURUQQMVLOLCP-UHFFFAOYSA-N
SmilesC1C2=C(C=C([N+]([O-])=O)C=C2)CC1
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MassMS-NW-6789 5-nitroindan C9H9NO2 (Mass of molecular ion: 163)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 3.3 27.0 4.4 28.0 1.7 30.0 2.9 38.0 2.2 39.0 17.1 40.0 1.4 41.0 2.7 46.0 1.0 50.0 5.6 51.0 10.6 52.0 2.8 53.0 2.0 55.0 2.7 57.5 1.8 61.0 1.4 62.0 5.6 63.0 15.0 64.0 2.7 65.0 10.9 66.0 1.1 74.0 2.8 75.0 3.1 76.0 2.6 77.0 7.8 78.0 3.5 79.0 4.6 86.0 1.8 87.0 2.3 88.0 1.4 89.0 9.2 90.0 1.7 91.0 33.4 92.0 2.8 102.0 5.5 103.0 3.9 104.0 1.5 105.0 12.8 106.0 1.5 113.0 1.4 114.0 2.0 115.0 83.0 116.0 53.0 117.0 71.0 118.0 7.5 130.0 1.2 131.0 1.5 132.0 2.2 133.0 11.7 134.0 1.3 145.0 1.0 146.0 36.5 147.0 6.0 162.0 2.5 163.0 100.0 164.0 10.3 165.0 1.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C9 H9 N O2 0.046 g : 0.5 ml CDCl3 5-nitroindan 
Assign. Shift(ppm)
A 8.05 B 8.01 C 7.32 D 2.98 E 2.18
Hz ppm Int.720.63 8.047 700 718.81 8.027 284 713.69 7.969 273 711.50 7.945 168 659.25 7.361 263 657.50 7.342 121 650.50 7.264 319 275.13 3.073 349 268.00 2.993 1000 260.94 2.914 550 260.44 2.908 544 209.13 2.336 125 207.75 2.320 125 202.06 2.257 272 200.81 2.243 326 194.94 2.177 158 193.69 2.163 516 186.50 2.083 368
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
