Bromothymol Blue(76-59-5) MS
Product NameBromothymol Blue
CAS76-59-5
Molecular FormulaC27H28Br2O5S
Molecular Weight624.38
InChIInChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
InChIKey NUHCTOLBWMJMLX-UHFFFAOYSA-N
SmilesCC1C(=C(O)C(C(C)C)=CC=1C1(C2C=C(C(C)C)C(O)=C(Br)C=2C)OS(=O)(=O)C2C=CC=CC1=2)Br
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MassMS2011-04454CW bromothymol blue C27H28Br2O5S (Mass of molecular ion: 622)
Source Temperature: 250 °C Sample Temperature: 80 °C Direct, 70 eV
15.0 2.3 17.0 3.2 18.0 12.8 23.0 1.5 27.0 12.3 28.0 6.2 29.0 5.5 31.0 1.6 32.0 1.1 36.0 2.1 38.0 1.2 39.0 9.5 39.5 1.0 40.0 1.8 41.0 27.7 42.0 2.1 43.0 66.5 44.0 7.9 45.0 1.3 48.0 2.9 50.0 1.9 51.0 5.2 52.0 1.6 53.0 5.4 55.0 5.6 57.0 1.1 63.0 2.9 64.0 7.1 65.0 6.4 66.0 1.4 67.0 12.4 69.0 4.1 75.0 2.0 76.0 4.2 77.0 18.4 78.0 6.7 79.0 24.0 80.0 42.9 81.0 17.5 82.0 41.3 83.0 2.6 88.0 1.0 89.0 4.2 90.0 1.4 91.0 13.3 92.0 2.6 93.0 1.9 94.0 1.1 94.5 1.3 95.0 1.4 97.0 1.4 101.0 3.4 102.0 2.6 103.0 8.6 104.0 7.0 105.0 13.1 106.0 1.9 106.5 1.3 107.0 2.9 107.5 1.4 108.0 1.8 109.0 1.2 113.0 5.6 113.5 1.5 114.0 2.9 115.0 13.0 116.0 3.3 117.0 3.4 118.0 2.1 118.5 2.0 119.0 4.9 119.5 6.5 120.0 5.7 120.5 1.1 121.0 3.8 122.0 1.1 125.0 4.2 125.5 1.7 126.0 10.9 126.5 3.4 127.0 4.5 127.5 1.5 128.0 6.0 129.0 3.6 130.0 1.2 131.0 5.3 131.5 8.8 132.0 10.3 132.5 5.3 133.0 16.4 133.5 1.7 134.0 8.3 134.5 1.7 135.0 4.8 136.0 1.6 137.0 3.2 137.5 1.4 138.0 13.3 138.5 5.7 139.0 7.9 139.5 3.3 140.0 4.2 140.5 2.7 141.0 5.6 141.5 1.7 142.0 2.1 143.0 1.1 143.5 3.1 144.0 3.0 144.5 6.4 145.0 7.3 145.5 2.5 146.0 6.5 146.5 3.1 147.0 7.3 147.5 3.1 148.0 12.6 148.5 1.8 149.0 3.7 149.5 1.0 150.0 5.3 150.5 2.2 151.0 7.0 151.5 1.7 152.0 10.4 152.5 2.5 153.0 12.0 153.5 2.0 154.0 4.6 154.5 2.9 155.0 4.9 155.5 3.2 156.0 2.6 156.5 2.0 157.0 2.2 158.0 1.7 159.0 2.2 159.5 1.6 160.0 2.8 160.5 1.8 161.0 3.4 161.5 3.0 162.0 5.1 162.5 2.7 163.0 6.1 163.5 1.2 164.0 6.8 165.0 19.4 166.0 5.5 167.0 2.7 167.5 1.2 168.0 3.0 168.5 3.6 169.0 6.0 169.5 3.2 170.0 2.5 170.5 1.0 171.0 1.3 175.0 1.6 176.0 6.9 176.5 4.3 177.0 8.0 177.5 1.4 178.0 12.3 179.0 6.8 180.0 2.3 181.0 7.3 182.0 3.6 183.0 1.3 184.0 1.6 184.5 1.1 185.0 1.7 187.0 2.1 188.0 2.1 189.0 14.0 190.0 6.1 191.0 8.5 192.0 4.6 193.0 3.7 194.0 6.6 195.0 5.4 196.0 2.2 197.0 1.4 199.0 1.8 200.0 3.2 201.0 4.1 201.5 1.1 202.0 15.5 202.5 1.8 203.0 8.8 203.5 1.0 204.0 2.7 205.0 5.7 206.0 3.0 207.0 5.7 208.0 5.6 208.5 1.1 209.0 7.8 209.5 2.6 210.0 10.2 210.5 1.3 211.0 4.1 212.0 4.4 213.0 8.4 214.0 6.2 215.0 10.6 215.5 1.0 216.0 7.6 216.5 3.3 217.0 7.0 217.5 2.4 218.0 6.5 219.0 7.9 220.0 6.3 221.0 9.1 222.0 3.3 223.0 3.6 223.5 2.6 224.0 4.9 224.5 3.1 225.0 4.5 226.0 12.5 227.0 7.3 228.0 7.1 229.0 4.8 230.0 3.3 231.0 4.6 232.0 3.2 233.0 3.0 234.0 2.9 235.0 6.1 236.0 6.9 237.0 8.5 238.0 4.1 239.0 19.1 240.0 7.6 241.0 6.3 242.0 4.3 243.0 7.8 244.0 3.5 245.0 5.7 246.0 1.8 247.0 1.2 248.0 1.6 249.0 2.7 249.5 1.4 250.0 8.1 251.0 9.4 252.0 15.6 253.0 11.6 254.0 4.7 255.0 14.6 256.0 6.3 257.0 10.3 257.5 1.0 258.0 4.3 259.0 2.3 260.0 1.1 261.0 1.9 262.0 1.3 263.0 11.4 264.0 7.2 264.5 1.0 265.0 12.0 266.0 6.9 267.0 5.8 268.0 11.0 269.0 12.7 270.0 6.3 271.0 5.1 272.0 2.9 273.0 3.9 274.0 2.9 275.0 4.1 276.0 7.9 277.0 7.2 278.0 4.2 279.0 8.9 280.0 5.1 281.0 13.9 282.0 13.5 283.0 11.2 284.0 13.3 285.0 7.8 286.0 3.0 287.0 3.6 288.0 3.3 289.0 5.7 290.0 3.7 291.0 4.2 292.0 6.7 293.0 8.4 294.0 6.4 295.0 10.1 296.0 7.5 297.0 11.2 297.5 1.6 298.0 15.1 299.0 11.2 300.0 6.1 301.0 6.9 302.0 5.0 303.0 3.4 304.0 4.1 305.0 4.2 306.0 4.1 307.0 6.2 308.0 6.5 309.0 8.4 310.0 10.6 311.0 11.7 312.0 5.9 313.0 5.7 314.0 4.3 315.0 18.1 316.0 9.5 317.0 15.6 318.0 4.2 319.0 2.8 320.0 1.9 321.0 2.9 322.0 2.5 323.0 5.1 324.0 6.9 325.0 8.1 326.0 7.3 327.0 5.0 328.0 1.9 329.0 2.0 330.0 3.5 331.0 3.1 332.0 3.7 333.0 3.5 334.0 1.8 335.0 2.9 336.0 2.0 337.0 3.2 338.0 2.6 339.0 4.6 340.0 4.6 341.0 4.0 342.0 2.8 343.0 9.0 344.0 2.6 345.0 1.4 346.0 3.0 347.0 3.1 348.0 3.4 349.0 3.6 350.0 1.9 351.0 2.5 352.0 1.7 353.0 2.8 354.0 1.5 355.0 1.8 356.0 1.7 357.0 1.8 359.0 2.4 360.0 2.4 361.0 4.4 362.0 9.1 363.0 7.4 364.0 8.8 365.0 5.9 366.0 2.9 367.0 2.5 368.0 1.8 369.0 3.0 370.0 1.5 371.0 3.9 372.0 1.8 373.0 2.9 374.0 2.5 375.0 5.8 376.0 6.0 377.0 8.4 378.0 8.6 379.0 13.3 380.0 6.9 381.0 10.3 382.0 3.4 383.0 2.1 384.0 6.7 385.0 6.0 386.0 2.8 387.0 3.2 388.0 4.0 389.0 7.4 390.0 6.8 391.0 8.3 392.0 6.4 393.0 20.2 394.0 40.4 395.0 39.3 396.0 43.5 397.0 23.5 398.0 5.9 399.0 2.5 401.0 1.8 402.0 1.8 403.0 4.1 404.0 5.2 405.0 10.0 406.0 7.6 407.0 7.8 408.0 4.0 409.0 2.2 411.0 1.0 415.0 1.3 417.0 2.7 418.0 2.8 419.0 5.7 420.0 7.0 421.0 22.5 422.0 11.4 423.0 22.2 424.0 6.0 425.0 1.5 431.0 1.8 432.0 1.3 433.0 5.4 434.0 2.9 435.0 7.3 436.0 3.2 437.0 4.2 438.0 1.5 439.0 1.6 441.0 2.4 442.0 1.4 443.0 2.8 444.0 4.2 445.0 3.4 446.0 4.5 447.0 9.5 448.0 6.5 449.0 16.2 450.0 8.4 451.0 13.5 452.0 4.2 453.0 1.4 455.0 1.9 456.0 1.6 457.0 2.8 458.0 7.9 459.0 6.1 460.0 8.4 461.0 7.0 462.0 27.3 463.0 35.1 464.0 35.0 465.0 36.5 466.0 13.3 467.0 6.8 468.0 2.0 469.0 3.2 470.0 2.7 471.0 3.3 472.0 2.7 473.0 2.5 474.0 1.1 475.0 1.0 479.0 1.6 480.0 1.1 481.0 1.1 483.0 2.5 484.0 2.3 485.0 5.2 486.0 8.2 487.0 5.8 488.0 7.1 489.0 2.9 497.0 1.9 498.0 2.2 499.0 48.2 500.0 26.6 501.0 100.0 502.0 38.8 503.0 57.1 504.0 14.9 505.0 4.0 511.0 2.4 512.0 1.3 513.0 5.2 514.0 2.4 515.0 5.7 516.0 2.1 517.0 3.9 518.0 1.7 519.0 1.5 520.0 1.6 522.0 1.0 523.0 4.4 524.0 1.6 525.0 10.5 526.0 4.1 527.0 34.1 528.0 18.8 529.0 66.4 530.0 26.7 531.0 39.6 532.0 11.1 533.0 2.4 537.0 7.1 538.0 2.5 539.0 14.3 540.0 6.5 541.0 19.9 542.0 16.3 543.0 45.2 544.0 31.4 545.0 45.7 546.0 23.5 547.0 15.6 548.0 4.2 549.0 1.1 551.0 1.1 558.0 1.4 559.0 1.0 560.0 1.6 564.0 1.1 565.0 2.2 566.0 2.4 567.0 3.8 568.0 1.9 569.0 2.0 579.0 20.0 580.0 5.7 581.0 40.2 582.0 11.0 583.0 22.5 584.0 5.9 585.0 2.0 607.0 47.7 608.0 14.3 609.0 96.6 610.0 28.2 611.0 53.4 612.0 15.1 613.0 4.7 614.0 1.0 621.0 1.9 622.0 34.2 623.0 14.1 624.0 69.0 625.0 23.1 626.0 38.6 627.0 11.6 628.0 3.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C27 H28 Br2 O5 S 0.039 g : 0.5 ml CDCl3 bromothymol blue 
Assign. Shift(ppm)
A 7.87 B 7.69 C 7.65 D 7.104 E 6.648 F 5.7 G 3.191 J 2.154 K *1 1.037 L *1 0.999 THE SHIFT VALUES OF B AND C WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.711.50 7.945 39 709.50 7.923 39 706.50 7.889 60 705.81 7.881 54 702.88 7.849 86 702.56 7.845 87 696.56 7.778 31 691.38 7.720 136 689.25 7.696 78 687.75 7.680 122 686.50 7.666 123 684.81 7.647 72 682.56 7.622 139 639.88 7.145 78 637.44 7.118 53 636.38 7.106 69 633.38 7.073 52 631.25 7.049 59 595.38 6.648 273 510.81 5.704 36 300.19 3.352 30 299.81 3.348 30 293.25 3.275 78 286.31 3.197 111 279.63 3.123 90 272.75 3.046 39 192.94 2.155 1000 96.25 1.075 405 92.75 1.036 955 89.50 1.000 425 85.94 0.960 854
KBr disc
nujol mull
