5-Bromo-2-chlorobenzoic acid (21739-92-4) IR2
Product Name5-Bromo-2-chlorobenzoic acid
CAS21739-92-4
Molecular FormulaC7H4BrClO2
Molecular Weight235.46
InChIInChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey FGERXQWKKIVFQG-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(Br)=CC=C1Cl
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MassMS-NW-9693 5-bromo-2-chlorobenzoic acid C7H4BrClO2 (Mass of molecular ion: 234)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
17.0 2.5 18.0 13.0 36.0 1.4 37.0 2.6 38.0 1.9 39.0 1.0 44.0 2.2 45.0 1.8 49.0 1.7 50.0 6.6 51.0 2.0 53.0 1.2 55.0 4.1 56.0 1.3 61.0 1.1 62.0 1.0 63.0 3.8 64.0 1.2 69.0 1.1 73.0 5.4 74.0 17.4 75.0 24.3 76.0 3.1 77.0 1.9 77.5 2.8 78.0 1.8 84.0 2.8 85.0 1.3 86.0 1.3 91.0 1.9 94.5 1.3 95.5 1.6 99.0 3.5 101.0 1.3 108.5 1.8 109.0 5.2 109.5 2.3 110.0 9.9 111.0 8.0 112.0 3.6 113.0 2.1 139.0 1.9 143.0 1.0 145.0 1.4 153.0 1.4 154.0 4.2 155.0 3.1 156.0 5.1 157.0 1.2 173.0 2.3 175.0 1.0 183.0 1.0 189.0 15.8 190.0 3.9 191.0 20.8 192.0 3.4 193.0 5.2 199.0 2.4 200.0 1.5 201.0 2.4 202.0 1.4 206.0 1.1 208.0 1.4 217.0 51.8 218.0 4.5 219.0 66.5 220.0 5.3 221.0 16.6 222.0 1.3 234.0 77.0 235.0 6.2 236.0 100.0 237.0 7.7 238.0 24.5 239.0 1.9
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H4 Br Cl O2 0.040 g : 0.5 ml DMSO-d6 5-bromo-2-chlorobenzoic acid 
Assign. Shift(ppm)
A 14. B 7.956 C 7.741 D 7.527
Hz ppm Int.3181.11 7.960 950 3178.76 7.954 957 3099.91 7.757 659 3097.35 7.751 575 3094.57 7.744 37 3094.15 7.743 36 3091.37 7.736 776 3088.80 7.729 736 3085.60 7.721 23 3012.30 7.538 54 3010.17 7.533 1000 3007.39 7.526 40 3006.11 7.522 29 3004.40 7.518 39 3001.62 7.511 850
in DMSO-d6
in CDCl3
KBr disc
nujol mull
