4-CHLORO-3-NITROBENZYL ALCOHOL(55912-20-4) MS
Product Name4-CHLORO-3-NITROBENZYL ALCOHOL
CAS55912-20-4
Molecular FormulaC7H6ClNO3
Molecular Weight187.58
InChIInChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2
InChIKey QLLRQJDSYJIXTN-UHFFFAOYSA-N
SmilesC1(CO)=CC=C(Cl)C([N+]([O-])=O)=C1
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MassMS-NW-7797 4-chloro-3-nitrobenzyl alcohol C7H6ClNO3 (Mass of molecular ion: 187)
Source Temperature: 130 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 3.1 26.0 1.5 27.0 8.2 28.0 6.7 29.0 13.8 30.0 13.1 31.0 21.0 36.0 1.5 37.0 4.9 38.0 6.3 39.0 18.2 40.0 1.8 43.0 1.4 46.0 1.9 49.0 2.7 50.0 20.5 51.0 53.7 52.0 8.4 53.0 4.0 55.0 4.2 61.0 5.1 62.0 8.8 63.0 17.8 64.0 3.0 65.0 22.7 66.0 4.4 72.0 1.7 73.0 11.9 74.0 16.1 75.0 44.4 76.0 8.9 77.0 100.0 78.0 27.2 79.0 2.3 84.0 3.7 85.0 5.1 86.0 3.1 87.0 5.3 88.0 1.9 89.0 10.9 90.0 2.8 93.0 2.7 94.0 6.6 97.0 3.3 99.0 3.7 100.0 1.8 101.0 2.5 104.0 11.5 105.0 12.9 106.0 5.5 107.0 1.3 109.0 1.5 110.0 6.9 111.0 40.4 112.0 24.3 113.0 16.8 114.0 7.3 115.0 1.9 121.0 3.7 122.0 1.0 123.0 50.3 124.0 24.7 125.0 18.8 126.0 4.4 127.0 1.0 128.0 2.4 130.0 1.0 134.0 1.3 138.0 2.0 139.0 14.6 140.0 35.6 141.0 50.0 142.0 30.9 143.0 16.0 144.0 6.8 152.0 43.7 153.0 4.0 155.0 1.5 157.0 1.7 158.0 12.2 159.0 1.4 160.0 3.9 169.0 1.7 170.0 19.0 171.0 5.0 172.0 6.7 173.0 1.4 184.0 1.5 186.0 13.1 187.0 97.9 188.0 13.3 189.0 32.6 190.0 3.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H6 Cl N O3 0.043 g : 0.5 ml CDCl3 4-chloro-3-nitrobenzyl alcohol 
Assign. Shift(ppm)
A 7.874 B 7.51 C 7.50 D 4.755 E 2.46
Hz ppm Int.3147.71 7.877 395 3146.97 7.875 445 3146.00 7.872 403 3145.26 7.871 346 3010.50 7.533 129 3009.89 7.532 144 3007.69 7.526 45 3002.20 7.513 1000 3001.59 7.511 872 3000.85 7.509 462 3000.37 7.508 579 2999.76 7.506 392 2999.15 7.505 367 2998.54 7.503 512 2992.07 7.487 70 2991.46 7.486 54 2990.84 7.484 52 2990.23 7.483 84 2989.75 7.481 52 1901.98 4.760 403 1899.17 4.753 391 984.62 2.464 155
in CDCl3
KBr disc
nujol mull
