Rhodamine B(81-88-9) IR1
Product NameRhodamine B
CAS81-88-9
Molecular FormulaC28H31ClN2O3
Molecular Weight479.01
InChIInChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H
InChIKey PYWVYCXTNDRMGF-UHFFFAOYSA-N
SmilesC1(C2C=CC=CC=2C(=O)O)=C2C=C/C(=[N+](\CC)/CC)/C=C2OC2C=C(N(CC)CC)C=CC1=2.[Cl-]
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MassMS-NW-6946 rhodamine B C28H31ClN2O3 (Mass of molecular ion: 478)
Source Temperature: 250 °C Sample Temperature: 190 °C Direct, 75 eV
18.0 2.1 27.0 1.6 29.0 6.5 36.0 2.4 113.0 2.5 140.5 1.7 141.0 1.4 141.5 3.4 142.0 1.3 148.0 1.0 148.5 1.3 149.0 1.7 155.0 2.7 155.5 3.0 156.0 3.9 162.0 2.2 162.5 1.2 163.0 3.7 163.5 1.0 169.0 1.0 170.0 3.1 176.0 1.4 177.0 5.1 177.5 1.4 178.0 1.2 184.0 11.3 184.5 3.4 185.0 1.7 191.0 3.7 191.5 3.4 192.0 1.7 199.0 9.1 199.5 3.4 200.0 1.3 206.0 2.4 213.0 2.3 214.0 1.1 221.0 1.5 224.0 2.3 225.0 2.0 226.0 3.9 227.0 1.4 238.0 1.0 239.0 1.2 240.0 1.8 241.0 1.0 242.0 1.0 251.0 1.4 252.0 1.0 253.0 2.5 254.0 3.2 255.0 2.6 267.0 1.3 268.0 2.3 269.0 2.7 270.0 1.7 280.0 1.6 281.0 4.2 282.0 17.2 283.0 5.5 284.0 1.4 294.0 1.0 295.0 3.3 296.0 7.0 297.0 4.3 298.0 3.7 299.0 1.1 309.0 12.4 310.0 5.0 311.0 2.8 312.0 1.4 321.0 1.0 323.0 7.3 324.0 3.8 325.0 9.4 326.0 83.0 327.0 23.1 328.0 3.8 337.0 1.1 339.0 3.8 340.0 2.6 341.0 2.8 342.0 1.7 353.0 21.2 354.0 7.2 355.0 2.8 367.0 5.5 368.0 2.8 369.0 16.4 370.0 8.6 371.0 2.1 383.0 3.0 384.0 1.0 395.0 2.8 396.0 3.6 397.0 92.0 398.0 100.0 399.0 25.5 400.0 4.1 441.0 3.7 442.0 7.9 443.0 2.9 444.0 1.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C28 H31 Cl N2 O3 0.031 g : 0.5 ml DMSO-d6 Rhodamine B 
Assign. Shift(ppm)
A 8.238 B *1 7.877 C *1 7.822 D 7.471 E 7.098 F 7.030 G 6.976 J 3.650 K 1.218
Hz ppm Int.3297.12 8.251 81 3296.20 8.248 86 3289.34 8.231 95 3288.27 8.228 96 3157.65 7.902 31 3156.43 7.898 36 3150.18 7.883 87 3148.80 7.879 92 3142.85 7.865 70 3141.33 7.861 68 3133.24 7.840 63 3131.87 7.837 71 3125.61 7.821 84 3124.24 7.818 92 3117.98 7.802 38 3116.76 7.799 37 2989.96 7.482 87 2988.89 7.479 94 2982.48 7.463 86 2981.57 7.461 86 2844.39 7.118 87 2842.10 7.112 93 2834.93 7.094 157 2832.64 7.088 175 2813.42 7.040 345 2803.96 7.017 219 2789.15 6.979 269 2786.87 6.974 260 1524.05 3.814 69 1469.57 3.678 177 1462.71 3.660 416 1455.54 3.643 424 1448.52 3.625 181 1434.78 3.591 40 493.93 1.236 472 486.91 1.219 1000 479.89 1.201 478
in D2O
KBr disc
nujol mull
