5-Bromonicotinic acid(20826-04-4) IR1
Product Name5-Bromonicotinic acid
CAS20826-04-4
Molecular FormulaC6H4BrNO2
Molecular Weight202.01
InChIInChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
InChIKey FQIUCPGDKPXSLL-UHFFFAOYSA-N
SmilesC1=NC=C(Br)C=C1C(O)=O
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MassMS-IW-0738 5-bromonicotinic acid C6H4BrNO2 (Mass of molecular ion: 201)
Source Temperature: 130 °C Sample Temperature: 90 °C Direct, 75 eV
17.0 1.7 18.0 9.1 28.0 1.8 38.0 1.9 38.5 1.2 39.0 2.5 45.0 2.8 49.0 3.2 50.0 15.7 51.0 9.0 52.0 1.4 53.0 1.1 60.5 1.0 66.0 2.1 67.0 1.2 75.0 1.9 76.0 12.2 77.0 4.2 78.0 4.9 79.0 1.2 94.0 4.4 104.0 5.4 106.0 1.2 122.0 2.4 129.0 3.2 131.0 3.1 155.0 6.8 156.0 17.5 157.0 7.9 158.0 17.2 159.0 1.2 172.0 1.1 174.0 1.1 183.0 43.0 184.0 15.5 185.0 43.0 186.0 15.5 187.0 1.0 201.0 100.0 202.0 7.5 203.0 97.5 204.0 7.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H4 Br N O2 0.038 g : 0.5 ml DMSO-d6 5-bromonicotinic acid 
Assign. Shift(ppm)
A 14. B 9.046 C 8.953 D 8.420
Hz ppm Int.3616.60 9.050 783 3614.68 9.045 784 3579.21 8.956 758 3577.07 8.951 779 3367.02 8.425 702 3365.10 8.421 1000 3362.75 8.415 685
in DMSO-d6
KBr disc
nujol mull
