4-Bromo-3,5-dihydroxybenzoic acid(16534-12-6) MS
Product Name4-Bromo-3,5-dihydroxybenzoic acid
CAS16534-12-6
Molecular FormulaC7H5BrO4
Molecular Weight233.02
InChIInChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
InChIKey NUTRHYYFCDEALP-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(O)=C(Br)C(O)=C1
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MassMS-IW-2144 4-bromo-3,5-dihydroxybenzoic acid C7H5BrO4 H2O (Mass of molecular ion: 232)
Source Temperature: 110 °C Sample Temperature: 100 °C Direct, 75 eV
18.0 1.3 28.0 1.4 29.0 1.6 37.0 1.7 38.0 2.6 39.0 3.8 41.0 2.2 45.0 2.2 49.0 2.0 50.0 6.3 51.0 11.2 52.0 3.3 53.0 7.4 54.0 2.6 55.0 1.8 61.0 2.4 62.0 3.5 63.0 2.4 66.0 1.6 67.0 1.7 69.0 8.6 76.5 2.5 77.0 2.7 78.0 1.2 79.0 9.7 80.0 1.8 97.0 2.1 107.0 5.7 108.0 6.8 131.0 1.0 135.0 1.7 147.0 1.0 154.0 1.4 159.0 1.4 175.0 1.4 177.0 1.3 186.0 3.2 187.0 11.8 188.0 4.0 189.0 11.6 204.0 1.4 206.0 1.4 214.0 2.5 215.0 41.7 216.0 5.6 217.0 40.9 218.0 3.1 232.0 100.0 233.0 8.6 234.0 98.6 235.0 7.7 236.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H5 Br O4 0.034 g : 0.5 ml DMSO-d6 4-bromo-3,5-dihydroxybenzoic acid 
Assign. Shift(ppm)
A 13. B 10.42 C 7.030
Hz ppm Int.4163.85 10.419 111 2809.95 7.032 1000
in DMSO-d6
KBr disc
nujol mull
