2-CHLORO-5-NITROBENZYL ALCOHOL(80866-80-4) MS
Product Name2-CHLORO-5-NITROBENZYL ALCOHOL
CAS80866-80-4
Molecular FormulaC7H6ClNO3
Molecular Weight187.58
InChIInChI=1S/C7H6ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2
InChIKey NNLQYDLTFRXAKD-UHFFFAOYSA-N
SmilesC1(CO)=CC([N+]([O-])=O)=CC=C1Cl
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MassMS-NW-7257 2-chloro-5-nitrobenzyl alcohol C7H6ClNO3 (Mass of molecular ion: 187)
Source Temperature: 140 °C Sample Temperature: 110 °C Direct, 75 eV
17.0 1.4 18.0 5.4 26.0 1.5 27.0 6.6 28.0 5.7 29.0 12.7 30.0 9.8 31.0 19.7 36.0 1.8 37.0 6.0 38.0 8.2 39.0 17.3 40.0 1.7 43.0 1.9 46.0 1.8 49.0 3.1 50.0 30.7 51.0 61.2 52.0 9.9 53.0 3.9 55.0 3.1 60.0 1.2 61.0 6.7 62.0 10.7 63.0 21.0 64.0 3.7 65.0 14.4 66.0 3.7 72.0 1.4 73.0 11.6 74.0 24.8 75.0 57.5 76.0 16.9 77.0 100.0 78.0 30.2 79.0 2.4 84.0 3.7 85.0 5.6 86.0 4.2 87.0 5.9 88.0 1.9 89.0 10.9 90.0 2.3 92.0 2.0 93.0 2.2 94.0 11.1 95.0 1.0 97.0 2.8 98.0 1.2 99.0 4.0 100.0 1.6 101.0 1.6 103.0 1.5 104.0 4.5 105.0 17.8 106.0 9.1 107.0 1.7 109.0 1.5 110.0 8.2 111.0 45.5 112.0 22.0 113.0 17.9 114.0 6.9 115.0 2.1 121.0 2.6 122.0 5.5 123.0 65.6 124.0 34.3 125.0 24.0 126.0 5.1 127.0 1.3 128.0 3.2 129.0 1.5 130.0 1.1 138.0 3.1 139.0 19.5 140.0 24.6 141.0 58.6 142.0 18.8 143.0 19.4 144.0 3.8 150.0 5.6 151.0 1.6 152.0 47.0 153.0 4.4 155.0 3.1 157.0 2.1 158.0 18.2 159.0 1.9 160.0 6.2 169.0 2.7 170.0 15.7 171.0 4.8 172.0 5.4 173.0 1.4 184.0 3.8 185.0 2.9 186.0 12.3 187.0 87.1 188.0 11.2 189.0 28.7 190.0 2.8
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C7 H6 Cl N O3 0.033 g : 0.5 ml CDCl3 2-chloro-5-nitrobenzyl alcohol 
Assign. Shift(ppm)
A 8.436 B 8.088 C 7.514 D 4.861 E 2.52
Hz ppm Int.3373.54 8.442 393 3372.68 8.440 615 3372.07 8.438 401 3370.24 8.433 637 3238.89 8.105 267 3238.28 8.103 449 3237.67 8.102 257 3236.08 8.098 269 3235.47 8.096 430 3234.86 8.095 241 3232.79 8.090 31 3232.18 8.088 30 3230.22 8.083 289 3229.61 8.082 476 3229.00 8.080 276 3227.42 8.076 294 3226.81 8.075 469 3226.20 8.073 260 3007.45 7.526 1000 2998.78 7.504 941 1943.97 4.865 626 1941.77 4.859 652 1006.84 2.520 257
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1H NMR 89.56 MHz C7 H6 Cl N O3 0.039 g : 0.5 ml CDCl3 2-chloro-5-nitrobenzyl alcohol Assign. Shift(ppm)
A 8.422 B 8.076 C 7.508 D 4.853 E 2.53 J(A,B)=2.8HZ J(B,C)=8.7HZ
Hz ppm Int.755.81 8.440 284 755.50 8.436 279 753.06 8.409 326 729.13 8.142 195 726.38 8.111 158 722.81 8.071 41 720.44 8.045 259 717.63 8.013 216 676.13 7.550 521 667.44 7.453 381 434.69 4.854 1000 226.56 2.530 187
in CDCl3
KBr disc
nujol mull
