4-Aminosalicylic acid(65-49-6) IR2
Product Name4-Aminosalicylic acid
CAS65-49-6
Molecular FormulaC7H7NO3
Molecular Weight153.14
InChIInChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
InChIKey WUBBRNOQWQTFEX-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(N)C=C1O
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MassMS-NW-0199 4-aminosalicylic acid C7H7NO3 (Mass of molecular ion: 153)
Source Temperature: 200 °C Sample Temperature: 0 °C Direct, 75 eV
26.0 1.2 27.0 4.7 28.0 7.4 29.0 1.9 37.0 2.6 38.0 5.5 38.5 1.5 39.0 9.3 39.5 3.9 40.0 4.3 41.0 6.1 42.0 2.1 44.0 5.1 45.0 3.0 49.0 1.2 50.0 5.5 51.0 12.7 52.0 24.4 53.0 12.9 53.5 11.4 54.0 4.8 55.0 2.1 61.0 1.8 62.0 3.9 62.5 4.3 63.0 6.3 64.0 2.4 65.0 2.5 66.0 2.5 67.0 1.1 67.5 1.0 68.0 8.6 76.0 1.6 77.0 1.6 78.0 10.6 79.0 74.2 80.0 21.9 81.0 5.1 82.0 1.1 96.0 1.3 106.0 5.0 107.0 57.5 108.0 7.3 109.0 15.4 110.0 1.2 124.0 2.2 134.0 1.1 135.0 100.0 136.0 16.7 137.0 1.3 152.0 1.4 153.0 82.0 154.0 7.4
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C7 H7 N O3 0.041 g : 0.5 ml DMSO-d6 4-aminosalicylic acid 
Assign. Shift(ppm)
A 7.454 B 6.5 C 6.12 D 6.01 J(A,C)=8.6HZ. J(B,C)=2.1HZ.
Hz ppm Int.672.17 7.506 570 663.57 7.410 638 583.59 6.517 95 553.13 6.177 375 550.98 6.153 478 544.63 6.082 280 542.48 6.058 550 538.96 6.018 1000 536.82 5.994 622 531.74 5.938 139
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1H NMR 399.65 MHz C7 H7 N O3 0.039 g : 0.5 ml DMSO-d6 4-aminosalicylic acid Assign. Shift(ppm)
A 7.460 B 6.118 C 6.005
Hz ppm Int.2985.98 7.472 890 2977.19 7.450 925 2450.77 6.133 481 2448.57 6.127 538 2441.98 6.111 472 2439.96 6.106 536 2400.95 6.008 1000 2398.93 6.003 962
KBr disc
nujol mull
OXIDATION WITH PERBENZOIC ACID
