3,5-Difluorobenzoic acid(455-40-3) Raman
Product Name3,5-Difluorobenzoic acid
CAS455-40-3
Molecular FormulaC7H4F2O2
Molecular Weight158.1
InChIInChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey GONAVIHGXFBTOZ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(F)=CC(F)=C1
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MassMS-KW-0555 3,5-difluorobenzoic acid C7H4F2O2 (Mass of molecular ion: 158)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
31.0 2.8 37.0 1.8 38.0 1.1 45.0 4.3 50.0 4.4 51.0 1.3 56.0 1.4 56.5 1.0 57.0 3.6 61.0 3.2 62.0 5.6 63.0 25.2 64.0 1.9 68.0 4.3 69.0 2.4 70.5 3.9 73.0 1.0 74.0 3.4 75.0 2.7 81.0 3.3 82.0 1.3 87.0 1.1 88.0 2.9 92.0 1.6 93.0 3.7 94.0 3.8 101.0 1.9 112.0 4.3 113.0 72.8 114.0 9.5 130.0 1.4 140.0 1.2 141.0 100.0 142.0 7.7 158.0 81.9 159.0 6.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C7H4F2O2 0.038 g : 0.5 ml CDCl3 3,5-difluorobenzoic acid 
Assign. Shift(ppm)
A 11.6 B 7.620 C 7.077
Hz ppm Int.4626.55 11.573 42 3057.62 7.649 111 3055.24 7.643 204 3052.86 7.637 213 3050.66 7.631 922 3049.38 7.628 683 3048.28 7.625 1000 3047.18 7.623 618 3044.25 7.615 630 3043.15 7.613 987 3042.05 7.610 630 3040.77 7.607 858 3038.39 7.601 158 3036.01 7.595 157 3033.81 7.589 71 2839.64 7.103 234 2837.26 7.097 400 2834.88 7.092 219 2831.22 7.082 465 2828.83 7.076 773 2826.45 7.070 388 2822.79 7.061 240 2820.22 7.055 382 2817.84 7.049 187
in CDCl3
KBr disk
Nujol
