3-Amino-4-methylbenzoic acid(2458-12-0) IR1
Product Name3-Amino-4-methylbenzoic acid
CAS2458-12-0
Molecular FormulaC8H9NO2
Molecular Weight151.16
InChIInChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
InChIKey XKFIFYROMAAUDL-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(C)C(N)=C1
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MassMS-NW-7235 3-amino-4-methylbenzoic acid C8H9NO2 (Mass of molecular ion: 151)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 1.5 27.0 1.9 28.0 3.2 30.0 1.8 38.0 1.9 39.0 4.8 40.0 1.0 41.0 1.5 42.0 1.8 45.0 1.2 50.0 3.2 51.0 6.8 52.0 5.7 52.5 1.8 53.0 6.0 54.0 1.9 61.5 1.0 62.0 1.3 63.0 3.1 64.0 1.0 65.0 2.5 66.0 1.7 66.5 1.2 67.0 2.8 74.0 1.1 75.0 1.2 75.5 3.6 76.0 1.8 77.0 13.9 78.0 6.0 79.0 9.3 80.0 1.9 89.0 1.4 90.0 1.3 94.0 1.5 104.0 6.3 105.0 9.5 106.0 63.7 107.0 5.9 122.0 4.1 133.0 1.2 134.0 12.3 135.0 1.5 150.0 18.5 151.0 100.0 152.0 9.7 153.0 1.0
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H9 N O2 0.035 g : 0.5 ml DMSO-d6 3-amino-4-methylbenzoic acid 
Assign. Shift(ppm)
A 7.253 B 7.07 C 7.03 D 2.102
Hz ppm Int.653.42 7.296 27 650.39 7.263 204 649.32 7.251 255 645.51 7.208 31 645.12 7.204 29 644.53 7.197 28 640.92 7.157 62 639.45 7.140 40 638.48 7.130 26 637.79 7.122 27 636.91 7.112 29 633.30 7.072 293 631.74 7.054 339 630.47 7.040 351 626.27 6.993 32 625.20 6.981 28 622.75 6.954 52 188.38 2.104 1000 183.59 2.050 59 181.93 2.032 39
KBr disc
nujol mull
