4-Bromo-2-fluorobenzoic acid(112704-79-7) 13C NMR
Product Name4-Bromo-2-fluorobenzoic acid
CAS112704-79-7
Molecular FormulaC7H4BrFO2
Molecular Weight219.01
InChIInChI=1S/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey ZQQSRVPOAHYHEL-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(Br)C=C1F
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MassMS-KW-0077 4-bromo-2-fluorobenzoic acid C7H4BrFO2 (Mass of molecular ion: 218)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
17.0 1.1 18.0 5.2 28.0 1.6 31.0 2.1 37.0 3.2 38.0 2.3 39.0 1.3 44.0 1.4 45.0 3.9 47.0 5.3 49.0 1.5 50.0 11.4 51.0 3.7 53.0 1.1 56.0 1.3 57.0 3.8 61.0 9.4 62.0 3.8 63.0 4.6 68.0 10.0 69.0 2.6 73.0 3.0 74.0 13.1 75.0 13.9 76.0 1.0 81.0 1.1 82.0 1.3 83.0 6.2 86.0 1.0 92.0 4.2 93.0 10.8 94.0 35.9 95.0 14.4 96.0 6.5 100.5 3.5 101.5 3.4 121.0 1.2 122.0 2.4 154.0 1.2 156.0 1.2 172.0 1.3 173.0 22.4 174.0 2.6 175.0 21.2 176.0 1.9 190.0 1.5 192.0 1.4 199.0 2.3 200.0 3.1 201.0 96.0 202.0 9.9 203.0 91.5 204.0 7.1 218.0 100.0 219.0 8.0 220.0 97.5 221.0 7.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H4 Br F O2 0.039 g : 0.5 ml DMSO-d6 4-bromo-2-fluorobenzoic acid 
Assign. Shift(ppm)
A 13.5 B 7.832 C 7.688 D 7.547
Hz ppm Int.3138.59 7.854 508 3130.47 7.834 1000 3122.14 7.813 582 3083.89 7.717 26 3078.76 7.704 611 3077.05 7.700 623 3068.29 7.678 607 3066.58 7.674 636 3062.52 7.664 26 3021.07 7.560 583 3019.14 7.555 576 3012.73 7.539 503 3010.81 7.534 517
in DMSO-d6
KBr disk
Nujol
