Indole-2-carboxylic acid(1477-50-5) Raman
Product NameIndole-2-carboxylic acid
CAS1477-50-5
Molecular FormulaC9H7NO2
Molecular Weight161.16
InChIInChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
InChIKey HCUARRIEZVDMPT-UHFFFAOYSA-N
SmilesN1C2=C(C=CC=C2)C=C1C(O)=O
-
MassMS-NW-7650 2-indolecarboxylic acid C9H7NO2 (Mass of molecular ion: 161)
Source Temperature: 180 °C Sample Temperature: 140 °C Direct, 75 eV
27.0 1.0 28.0 1.5 37.0 1.9 38.0 3.8 39.0 9.0 40.0 1.0 44.0 1.0 45.0 1.8 50.0 4.5 51.0 4.5 52.0 2.0 57.5 4.4 58.0 2.8 61.0 2.7 62.0 9.6 63.0 15.5 64.0 4.1 65.0 2.0 71.5 5.6 72.0 1.2 74.0 1.4 75.0 1.5 76.0 1.6 77.0 3.3 78.0 1.0 80.5 2.5 85.0 1.0 86.0 2.0 87.0 4.2 88.0 11.4 89.0 28.0 90.0 4.4 104.0 1.0 114.0 12.0 115.0 88.3 116.0 11.8 117.0 2.5 132.0 2.0 142.0 1.2 143.0 100.0 144.0 12.3 145.0 1.0 160.0 1.5 161.0 69.1 162.0 7.4
90 MHz in DMSO-d6
400 MHz in DMSO-d6
-
1H NMR 89.56 MHz C9 H7 N O2 0.043 g : 0.5 ml DMSO-d6 2-indolecarboxylic acid 
Assign. Shift(ppm)
A *1 13. B *1 11.8 C 7.661 D 7.479 E 7.25 F 7.14 G 7.10 J(C,G)=7.6HZ J(D,E)=8.1HZ
Hz ppm Int.1054.70 11.777 268 690.77 7.713 284 683.68 7.634 366 683.17 7.629 384 682.31 7.619 367 678.47 7.576 67 678.04 7.571 68 675.99 7.548 210 675.13 7.539 242 674.54 7.532 233 671.37 7.497 63 667.87 7.458 425 666.50 7.442 478 658.22 7.350 260 656.76 7.334 316 654.03 7.303 68 653.52 7.298 72 651.46 7.275 496 650.01 7.258 424 648.65 7.243 167 646.59 7.220 69 645.83 7.212 66 643.52 7.186 361 640.95 7.157 1000 640.10 7.148 786 639.33 7.139 801 638.90 7.134 813 637.96 7.124 642 634.20 7.082 284 633.18 7.070 382 631.81 7.055 387 629.33 7.027 102 628.48 7.018 87 626.43 6.995 204 625.06 6.980 174
-
1H NMR 399.65 MHz C9 H7 N O2 0.037 g : 0.5 ml DMSO-d6 2-indolecarboxylic acid Assign. Shift(ppm)
A 13.0 B 11.8 C 7.669 D 7.480 E 7.261 F 7.139 G 7.081
Hz ppm Int.5189.53 12.986 290 4716.22 11.801 516 3068.72 7.679 659 3060.81 7.659 710 2994.35 7.493 642 2993.71 7.491 608 2986.23 7.473 782 2985.38 7.470 737 2910.16 7.282 412 2909.09 7.280 401 2903.11 7.265 558 2902.04 7.262 710 2900.76 7.259 385 2894.78 7.244 443 2893.71 7.241 402 2854.39 7.143 964 2853.54 7.141 979 2852.26 7.137 1000 2851.61 7.136 850 2837.72 7.101 498 2836.87 7.099 481 2830.89 7.084 522 2829.82 7.081 789 2828.96 7.079 510 2822.77 7.064 417 2821.91 7.061 372
in DMSO-d6
KBr disc
nujol mull
