Bromocresol green(76-60-8) MS
Product NameBromocresol green
CAS76-60-8
Molecular FormulaC21H14Br4O5S
Molecular Weight698.01
InChIInChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChIKey FRPHFZCDPYBUAU-UHFFFAOYSA-N
SmilesS1(=O)(=O)C2=CC=CC=C2C(C2=CC(Br)=C(O)C(Br)=C2C)(C2=CC(Br)=C(O)C(Br)=C2C)O1
-
MassMS2012-04757CW bromocresol green C21H14Br4O5S (Mass of molecular ion: 694)
Source Temperature: 250 °C Sample Temperature: 50 °C Direct, 70 eV
15.0 1.0 16.0 1.8 17.0 14.3 18.0 64.2 27.0 2.1 28.0 18.1 29.0 2.8 31.0 1.2 32.0 4.3 36.0 1.2 39.0 3.9 40.0 1.4 41.0 5.3 42.0 1.3 43.0 9.4 44.0 28.4 45.0 2.2 48.0 6.5 50.0 2.8 51.0 5.3 52.0 1.0 53.0 3.3 55.0 5.7 56.0 2.2 57.0 7.7 60.0 2.9 61.0 1.0 62.0 1.0 63.0 2.9 64.0 13.4 65.0 1.5 67.0 6.0 68.0 1.2 69.0 4.7 70.0 2.5 71.0 4.8 72.0 1.3 73.0 3.3 74.0 2.4 75.0 7.8 76.0 9.3 77.0 11.4 78.0 2.5 79.0 31.5 80.0 78.0 81.0 31.4 82.0 75.0 83.0 3.8 84.0 1.3 85.0 3.0 86.0 1.3 87.0 3.4 88.0 2.5 89.0 1.9 91.0 1.9 93.0 1.8 93.5 2.8 94.5 1.9 95.0 1.1 96.0 1.3 97.0 3.4 98.0 1.6 99.0 3.5 100.0 6.2 101.0 4.7 102.0 1.5 103.0 1.3 104.0 4.1 105.0 7.6 106.0 3.8 106.5 10.3 107.5 2.0 109.0 1.7 110.0 1.3 111.0 2.9 112.0 12.6 113.0 16.2 113.5 3.7 115.0 3.2 116.0 1.0 118.0 5.2 118.5 17.2 119.5 22.6 121.0 5.7 122.0 1.7 123.0 1.6 124.0 3.4 125.0 11.8 126.0 7.5 126.5 1.2 127.0 2.7 127.5 7.7 129.0 3.0 131.0 1.6 133.0 5.3 134.0 18.3 134.5 12.5 135.5 3.3 137.0 4.0 138.0 2.4 139.0 4.9 140.0 3.1 141.0 2.8 142.0 5.0 143.0 4.6 143.5 1.2 147.0 1.0 148.0 6.7 149.0 18.7 150.0 8.8 151.0 10.2 152.0 18.3 153.0 13.7 154.0 1.7 155.0 3.8 156.0 3.6 157.0 12.0 157.5 3.3 159.0 1.0 160.0 1.0 161.0 2.3 162.0 2.9 163.0 14.8 164.0 10.6 165.0 10.8 166.0 1.7 166.5 1.8 167.0 1.9 167.5 1.6 169.0 1.2 172.0 1.0 173.0 2.5 174.0 6.1 175.0 4.5 176.0 4.5 177.0 1.5 178.0 1.0 179.0 2.0 180.0 3.6 181.0 17.1 182.0 5.8 183.0 2.6 184.0 3.2 185.0 3.8 186.0 3.4 187.0 8.5 188.0 9.4 189.0 11.8 189.5 2.5 190.0 1.1 192.0 1.5 193.0 1.4 194.0 1.8 195.0 1.5 196.0 1.7 196.5 6.2 197.5 6.2 199.0 3.8 200.0 11.4 201.0 6.2 202.0 7.1 203.0 2.2 205.0 1.2 207.0 2.4 208.0 1.3 209.0 6.1 210.0 3.3 211.0 7.1 212.0 4.4 213.0 14.2 214.0 4.5 215.0 4.7 216.0 1.6 218.0 1.6 219.0 1.0 220.0 1.4 221.0 2.1 222.0 2.9 223.0 3.9 224.0 18.1 225.0 12.3 226.0 24.1 227.0 7.6 228.0 1.6 228.5 1.6 229.0 2.0 229.5 1.6 230.0 1.7 231.0 2.3 232.0 1.1 233.0 1.1 235.0 4.1 236.0 3.9 237.0 22.0 238.0 11.8 239.0 36.4 240.0 12.5 241.0 5.4 242.0 5.2 243.0 3.5 244.0 2.1 245.0 2.7 246.0 1.5 248.0 2.0 249.0 1.5 250.0 5.8 251.0 3.4 252.0 4.1 253.0 6.2 254.0 4.2 255.0 17.8 256.0 6.8 257.0 3.2 258.0 1.7 259.0 5.1 260.0 3.0 261.0 5.1 262.0 2.8 263.0 2.4 264.0 2.1 265.0 4.2 266.0 3.8 267.0 4.8 268.0 20.4 269.0 22.2 270.0 8.6 271.0 4.9 272.0 4.2 273.0 2.7 274.0 4.0 275.0 2.4 279.0 3.6 280.0 1.6 281.0 6.1 282.0 2.7 283.0 3.0 284.0 6.0 285.0 4.4 286.0 1.8 287.0 10.6 288.0 9.6 289.0 12.6 290.0 9.9 291.0 6.4 292.0 3.4 293.0 9.5 294.0 3.2 295.0 5.0 296.0 2.7 297.0 9.7 298.0 13.8 299.0 4.9 300.0 3.0 301.0 1.2 304.0 2.5 305.0 1.6 306.0 2.6 307.5 2.9 308.5 8.6 309.5 8.9 310.5 3.5 311.0 2.3 312.0 1.0 313.0 1.5 314.0 1.2 317.0 1.9 318.0 1.3 319.0 1.9 320.0 2.1 321.0 1.5 322.0 2.3 323.0 1.6 324.0 1.5 325.0 1.2 331.0 1.6 332.0 2.0 333.0 11.3 334.0 5.0 335.0 11.1 336.0 4.8 337.0 3.4 338.0 1.9 339.0 3.0 341.0 1.5 346.0 5.1 347.0 8.7 348.0 9.6 349.0 11.4 350.0 7.8 351.0 7.3 352.0 6.0 353.0 9.0 354.0 4.4 355.0 5.3 356.0 1.2 359.0 2.3 360.0 2.6 361.0 4.0 362.0 19.1 363.0 7.8 364.0 18.3 365.0 6.9 366.0 3.9 367.0 3.3 368.0 5.7 369.0 5.3 370.0 4.0 371.0 3.3 372.0 1.1 373.0 1.1 375.0 7.5 376.0 15.3 377.0 13.8 378.0 20.0 379.0 10.6 380.0 7.2 381.0 4.4 382.0 2.0 383.0 1.3 384.0 2.1 385.0 1.2 386.0 1.4 387.0 1.4 389.0 1.7 391.0 1.3 392.0 1.5 393.0 1.3 394.0 1.6 395.0 1.2 397.0 1.2 398.0 1.0 399.0 1.3 400.0 1.2 401.0 1.4 402.0 1.1 403.0 1.5 405.0 1.0 411.0 2.3 412.0 1.5 413.0 4.5 414.0 2.6 415.0 15.0 416.0 3.9 417.0 25.0 418.0 4.7 419.0 13.5 420.0 2.8 421.0 1.3 422.0 1.0 424.0 1.2 425.0 1.5 426.0 2.7 427.0 3.9 428.0 5.0 429.0 6.9 430.0 14.3 431.0 18.0 432.0 24.3 433.0 25.5 434.0 14.8 435.0 12.8 436.0 2.7 437.0 1.5 439.0 1.7 440.0 7.3 441.0 6.1 442.0 14.3 443.0 10.6 444.0 9.5 445.0 7.4 446.0 3.0 447.0 2.1 448.0 1.0 453.0 1.9 454.0 6.4 455.0 8.0 456.0 23.1 457.0 20.3 458.0 32.1 459.0 23.8 460.0 18.9 461.0 11.0 462.0 4.3 463.0 1.7 464.0 1.1 471.0 1.0 472.0 1.4 473.0 1.8 474.0 1.7 475.0 1.7 476.0 1.0 508.0 2.1 509.0 1.3 510.0 2.3 512.0 1.0 518.0 1.5 519.0 1.2 520.0 4.7 521.0 4.4 522.0 7.5 523.0 8.3 524.0 7.3 525.0 7.3 526.0 3.9 527.0 2.9 528.0 1.1 533.0 1.9 534.0 21.4 535.0 24.3 536.0 77.4 537.0 66.8 538.0 100.0 539.0 70.0 540.0 50.4 541.0 28.3 542.0 8.1 543.0 3.5 551.0 1.2 552.0 1.1 553.0 2.4 554.0 1.3 555.0 2.1 586.0 1.3 588.0 2.2 590.0 1.9 599.0 4.7 600.0 7.2 601.0 19.3 602.0 21.4 603.0 31.3 604.0 23.9 605.0 23.4 606.0 10.9 607.0 6.9 608.0 1.8 612.0 3.0 613.0 4.1 614.0 13.6 615.0 21.8 616.0 28.3 617.0 43.9 618.0 33.0 619.0 42.1 620.0 21.5 621.0 19.3 622.0 7.1 623.0 3.4 678.5 4.5 680.5 7.1 681.0 12.5 681.5 1.9 682.0 3.0 683.0 29.4 683.5 1.4 684.0 5.7 685.0 20.5 686.0 4.8 686.5 1.2 687.0 5.1 688.0 1.5 694.0 7.4 695.0 2.2 696.0 29.1 697.0 7.4 698.0 43.0 699.0 10.7 700.0 30.1 701.0 7.4 702.0 9.1 703.0 2.2
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C21 H14 Br4 O5 S 0.038 g : 0.5 ml DMSO-d6 bromocresol green 
Assign. Shift(ppm)
A 7.955 B *1 7.495 C *1 7.409 D 6.793 E *2 2.090 F *2 1.934
Hz ppm Int.3184.69 7.969 326 3183.72 7.967 357 3176.76 7.949 368 3175.90 7.947 385 2995.36 7.495 347 2988.53 7.478 224 2987.67 7.476 231 2968.14 7.427 235 2960.69 7.409 357 2790.41 6.983 254 2782.84 6.964 238 2318.85 5.803 54 835.94 2.092 1000 772.95 1.935 378
KBr disc
nujol mull
