ALPHA,3,5-TRIBROMO-2-HYDROXYTOLUENE(4186-54-3) MS
Product NameALPHA,3,5-TRIBROMO-2-HYDROXYTOLUENE
CAS4186-54-3
Molecular FormulaC7H5Br3O
Molecular Weight344.83
InChIInChI=1S/C7H5Br3O/c8-3-4-1-5(9)2-6(10)7(4)11/h1-2,11H,3H2
InChIKey SPUZPJKEJXIRSF-UHFFFAOYSA-N
SmilesC1(O)=C(CBr)C=C(Br)C=C1Br
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MassMS-NW-0191 2,4-dibromo-6-(bromomethyl)phenol C7H5Br3O (Mass of molecular ion: 342)
Source Temperature: 200 °C Sample Temperature: 0 °C Direct, 75 eV
26.0 2.3 27.0 2.6 29.0 1.8 37.0 6.5 38.0 12.2 39.0 3.5 49.0 5.1 50.0 27.8 51.0 24.1 52.0 2.7 53.0 12.0 55.0 1.3 61.0 3.8 62.0 4.8 63.0 3.1 66.0 1.0 73.0 4.1 74.0 16.6 75.0 30.4 76.0 23.9 77.0 22.2 77.5 1.1 78.0 4.7 78.5 1.1 79.0 5.6 80.0 5.6 81.0 5.5 82.0 5.7 85.0 1.1 86.0 1.6 87.0 1.4 92.0 1.3 93.0 1.2 103.0 1.1 105.0 4.2 116.0 1.0 117.0 2.6 118.0 3.7 119.0 2.3 128.0 1.1 129.0 2.1 130.0 1.3 131.0 2.6 131.5 1.9 132.0 1.3 132.5 3.6 133.0 1.1 133.5 1.7 154.0 1.1 155.0 13.2 156.0 25.7 157.0 14.0 158.0 24.2 159.0 1.9 183.0 8.3 184.0 4.7 185.0 9.2 186.0 4.5 187.0 1.4 234.0 1.8 235.0 1.7 236.0 3.7 237.0 2.8 238.0 2.0 239.0 1.4 262.0 4.0 263.0 51.5 264.0 12.5 265.0 100.0 266.0 13.3 267.0 49.1 268.0 4.9 342.0 5.6 343.0 1.0 344.0 15.6 345.0 1.7 346.0 15.0 347.0 1.4 348.0 5.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H5 Br3 O 0.046 g : 0.5 ml CDCl3 2,4-dibromo-6-(bromomethyl)phenol 
Assign. Shift(ppm)
A 7.556 B 7.408 C 5.81 D 4.495 J(A,B)=2.3HZ.
Hz ppm Int.678.00 7.571 278 675.69 7.545 386 664.44 7.419 297 662.13 7.394 215 519.63 5.803 61 402.63 4.496 1000
in CDCl3
CCl4 solution
KBr disc
nujol mull
