METHYL 3-AMINOBENZOATE(4518-10-9) IR1
Product NameMETHYL 3-AMINOBENZOATE
CAS4518-10-9
Molecular FormulaC8H9NO2
Molecular Weight151.16
InChIInChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
InChIKey VZDNXXPBYLGWOS-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC=CC(N)=C1
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MassMS-IW-8788 methyl m-aminobenzoate C8H9NO2 (Mass of molecular ion: 151)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 1.5 38.0 1.7 39.0 6.4 41.0 1.9 45.5 1.0 46.0 3.3 52.0 2.4 60.0 3.8 62.0 1.4 63.0 4.4 64.0 4.0 65.0 24.4 66.0 3.6 90.0 1.6 91.0 4.4 92.0 66.8 93.0 16.1 94.0 1.1 106.0 1.5 119.0 1.2 120.0 90.4 121.0 9.0 150.0 1.1 151.0 100.0 152.0 9.4
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C8 H9 N O2 0.043 g : 0.5 ml CDCl3 methyl m-aminobenzoate 
Assign. Shift(ppm)
A 7.39 B 7.34 C 7.198 D 6.841 E 3.872 F 3.72 J(A,C)=7.5HZ J(A,D)=1.3HZ J(B,C)=0.6HZ J(B,D)=2.4HZ J(C,D)=7.8HZ
Hz ppm Int.668.19 7.461 37 666.69 7.445 30 662.13 7.394 31 660.56 7.376 91 659.19 7.361 120 658.19 7.350 57 657.31 7.340 72 656.63 7.332 73 655.75 7.322 50 651.69 7.277 53 651.00 7.269 47 643.94 7.191 80 643.31 7.184 66 636.44 7.107 40 635.81 7.100 35 617.50 6.895 44 616.25 6.881 48 615.13 6.869 44 613.75 6.853 41 346.81 3.873 1000 332.94 3.718 106
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1H NMR 399.65 MHz C8H9NO2 0.040 g : 0.5 ml CDCl3 methyl m-aminobenzoate Assign. Shift(ppm)
A 7.411 B 7.345 C 7.196 D 6.841 E 3.876 F 3.8
Hz ppm Int.2968.14 7.425 55 2967.05 7.422 65 2966.56 7.421 67 2965.58 7.418 59 2960.45 7.406 65 2959.36 7.403 75 2958.87 7.402 81 2957.89 7.399 69 2938.24 7.350 79 2937.87 7.349 82 2936.65 7.346 82 2936.16 7.345 89 2935.80 7.344 94 2935.31 7.343 88 2934.09 7.340 74 2933.72 7.339 69 2884.53 7.216 75 2884.04 7.215 74 2876.47 7.196 137 2868.78 7.176 71 2868.41 7.175 70 2740.24 6.855 65 2739.26 6.852 67 2737.80 6.849 64 2736.70 6.846 62 2732.30 6.835 58 2731.21 6.832 58 2729.74 6.829 56 2728.76 6.826 55 1552.37 3.884 40 1549.08 3.875 1000 1500.98 3.755 15 1474.49 3.689 14
in CDCl3
KBr disc
nujol mull
