2-Bromoterephthalic acid(586-35-6) MS
Product Name2-Bromoterephthalic acid
CAS586-35-6
Molecular FormulaC8H5BrO4
Molecular Weight245.03
InChIInChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey QPBGNSFASPVGTP-UHFFFAOYSA-N
SmilesC1(C(O)=O)=CC=C(C(O)=O)C=C1Br
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MassMS-NW-9450 2-bromoterephthalic acid C8H5BrO4 (Mass of molecular ion: 244)
Source Temperature: 200 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 1.7 18.0 10.0 28.0 1.3 37.0 2.3 38.0 2.0 39.0 2.9 44.0 2.2 45.0 3.7 49.0 1.1 50.0 9.0 51.0 3.7 53.0 5.2 62.0 1.4 63.0 7.0 64.0 5.4 65.0 2.2 69.0 1.0 73.0 3.2 74.0 15.2 75.0 17.1 76.0 5.1 77.0 2.4 78.0 1.1 80.0 1.8 81.0 3.1 82.0 1.7 91.0 4.7 92.0 12.4 93.0 1.2 102.0 2.5 103.0 4.4 105.0 1.2 106.0 1.0 109.0 1.1 113.0 1.9 114.0 1.9 117.0 1.4 119.0 3.9 120.0 3.5 121.0 1.2 143.0 13.8 145.0 13.3 149.0 2.4 153.0 1.2 155.0 3.5 157.0 2.3 165.0 1.0 166.0 2.0 171.0 1.6 173.0 1.4 183.0 3.1 185.0 2.3 199.0 16.2 200.0 2.1 201.0 15.6 202.0 1.7 216.0 1.2 218.0 1.0 227.0 87.8 228.0 8.1 229.0 86.1 230.0 7.7 244.0 100.0 245.0 9.1 246.0 98.0 247.0 8.8 248.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H5 Br O4 0.029 g : 0.5 ml DMSO-d6 2-bromoterephthalic acid 
Assign. Shift(ppm)
A 8.170 B 8.005 C 7.849
Hz ppm Int.3272.71 8.189 21 3265.99 8.173 963 3264.40 8.169 1000 3204.71 8.019 494 3203.13 8.015 454 3196.78 7.999 611 3195.19 7.995 600 3140.63 7.859 952 3135.74 7.847 52 3132.69 7.839 780 3127.81 7.827 25
in DMSO-d6
KBr disc
nujol mull
