Bromocresol Purple(115-40-2) MS
Product NameBromocresol Purple
CAS115-40-2
Molecular FormulaC21H16Br2O5S
Molecular Weight540.22
InChIInChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
InChIKey ABIUHPWEYMSGSR-UHFFFAOYSA-N
SmilesS1(=O)(=O)C2=CC=CC=C2C(C2=CC(C)=C(O)C(Br)=C2)(C2=CC(C)=C(O)C(Br)=C2)O1
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MassMS-NW-0363 bromocresol purple C21H16Br2O5S (Mass of molecular ion: 538)
Source Temperature: 200 °C Sample Temperature: 220 °C Direct, 75 eV
39.0 2.3 43.0 1.0 48.0 1.4 50.0 2.1 51.0 6.4 52.0 1.9 53.0 2.3 63.0 2.5 64.0 3.1 65.0 1.0 67.0 1.1 74.0 1.0 75.0 2.5 76.0 4.3 77.0 10.7 78.0 9.5 79.0 2.8 80.0 6.7 81.0 2.6 82.0 6.7 87.0 1.5 88.0 1.8 89.0 1.5 93.5 1.1 94.0 1.0 94.5 2.2 99.0 1.0 100.0 2.7 101.0 3.7 102.0 1.0 104.0 2.7 105.0 3.3 106.0 3.6 106.5 3.3 107.0 2.7 107.5 1.7 108.0 1.3 112.0 2.3 112.5 1.2 113.0 8.7 113.5 2.3 114.0 1.7 115.0 2.2 118.5 2.7 119.0 3.5 119.5 5.2 120.0 2.7 121.0 2.3 122.0 1.4 125.0 2.5 125.5 1.0 126.0 4.9 126.5 1.0 127.0 2.0 127.5 4.3 128.0 4.0 128.5 1.2 133.0 1.0 134.0 2.5 134.5 1.2 135.0 2.2 135.5 1.7 136.0 1.7 136.5 1.9 137.0 1.1 139.0 3.2 141.0 1.5 142.0 2.6 142.5 2.2 143.0 1.5 144.0 2.3 149.0 2.6 149.5 1.3 150.0 3.6 150.5 3.9 151.0 3.2 152.0 6.2 153.0 4.4 154.0 1.2 157.0 1.1 158.0 2.9 163.0 3.3 164.0 3.1 165.0 9.2 166.0 2.3 175.0 1.0 176.0 1.8 181.0 7.5 182.0 3.8 183.0 2.0 185.0 1.7 186.0 1.0 187.0 1.8 188.0 1.2 189.0 4.1 189.5 1.6 190.0 1.9 190.5 1.6 195.0 1.1 200.0 2.6 201.0 1.8 202.0 4.9 203.0 1.7 209.0 3.0 210.0 7.8 211.0 3.0 212.0 1.3 213.0 7.1 214.0 1.9 215.0 6.4 216.0 1.3 224.0 2.1 225.0 2.0 226.0 10.3 227.0 5.5 228.0 3.4 229.0 1.9 229.5 6.3 230.0 1.7 230.5 6.3 231.0 1.9 237.0 2.1 238.0 1.5 239.0 9.1 240.0 3.5 241.0 2.5 242.0 3.0 243.0 1.6 244.0 1.1 245.0 1.5 250.0 1.1 252.0 2.1 253.0 2.4 254.0 1.1 255.0 12.3 256.0 7.5 257.0 3.9 258.0 1.2 268.0 1.8 269.0 4.2 270.0 3.0 271.0 5.7 272.0 3.0 273.0 3.7 274.0 1.5 275.0 3.6 283.0 1.5 284.0 2.1 285.0 5.8 286.0 1.6 287.0 1.3 288.0 1.4 289.0 2.6 290.0 1.8 291.0 2.4 298.0 1.9 299.0 3.3 300.0 2.6 301.0 3.9 302.0 1.2 315.0 3.0 316.0 1.5 335.0 1.0 336.0 1.5 337.0 1.8 338.0 1.2 339.0 1.1 349.0 1.8 350.0 1.5 351.0 2.0 352.0 1.8 353.0 10.6 354.0 2.0 355.0 10.6 356.0 1.7 363.0 1.7 365.0 3.2 366.0 1.2 367.0 1.9 369.0 1.2 371.0 1.8 372.0 1.4 373.0 1.1 378.0 2.7 379.0 99.8 380.0 26.9 381.0 100.0 382.0 23.6 383.0 3.7 393.0 1.8 394.0 1.3 395.0 10.3 396.0 3.2 397.0 8.7 398.0 2.0 443.0 8.3 444.0 2.2 445.0 14.4 446.0 3.3 447.0 7.1 448.0 1.6 457.0 3.0 458.0 6.4 459.0 12.6 460.0 12.2 461.0 15.2 462.0 7.8 463.0 5.5 464.0 1.2 473.0 1.4 474.0 1.3 475.0 2.9 476.0 1.8 477.0 1.5 538.0 16.8 539.0 4.4 540.0 32.9 541.0 8.2 542.0 18.6 543.0 4.2 544.0 1.5
in CDCl3
90 MHz in CDCl3
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1H NMR 89.56 MHz C21 H16 Br2 O5 S 0.043 g : 0.5 ml CDCl3 bromocresol purple 
Assign. Shift(ppm)
A 7.842 B 7.69 C 7.64 D 7.33 E 7.192 F 6.994 G 5.7 J 2.241 THE SHIFT VALUES OF B AND C WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.702.44 7.844 45 701.88 7.837 48 699.75 7.814 88 699.00 7.805 73 692.44 7.732 76 690.38 7.709 74 689.63 7.701 85 686.69 7.668 169 683.25 7.629 77 682.56 7.622 60 680.75 7.602 60 660.25 7.373 62 659.56 7.365 64 657.69 7.344 51 657.13 7.338 41 654.56 7.309 42 652.31 7.284 45 651.31 7.273 40 650.63 7.265 45 645.75 7.211 164 645.19 7.204 157 643.38 7.184 218 642.81 7.178 204 627.88 7.011 183 627.13 7.003 187 626.31 6.994 107 625.50 6.985 154 624.75 6.976 142 200.81 2.243 1000
in CDCl3
KBr disc
nujol mull
