4-Bromobenzotrifluoride(402-43-7) MS
Product Name4-Bromobenzotrifluoride
CAS402-43-7
Molecular FormulaC7H4BrF3
Molecular Weight225.01
InChIInChI=1S/C7H4BrF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey XLQSXGGDTHANLN-UHFFFAOYSA-N
SmilesC1(Br)=CC=C(C(F)(F)F)C=C1
-
MassMS-NW-7406 p-bromo-alpha,alpha,alpha-trifluorotoluene C7H4BrF3 (Mass of molecular ion: 224)
Source Temperature: 210 °C Sample Temperature: 190 °C Reservoir, 75 eV
28.0 1.4 31.0 1.6 37.0 2.7 38.0 3.6 39.0 1.2 49.0 2.4 50.0 17.1 51.0 4.3 57.0 2.9 61.0 1.3 62.0 2.9 63.0 5.1 68.0 1.1 69.0 5.1 72.0 1.0 72.5 1.7 73.0 3.1 74.0 11.1 75.0 19.8 76.0 7.5 81.0 1.3 87.0 1.1 88.0 1.2 93.0 1.3 94.0 2.9 95.0 16.1 96.0 1.2 99.0 3.2 102.0 2.2 102.5 1.8 103.0 2.4 103.5 1.7 107.0 1.0 112.0 1.1 113.0 1.0 119.0 2.0 125.0 10.4 126.0 7.5 143.0 2.2 144.0 3.8 145.0 100.0 146.0 8.2 155.0 1.0 174.0 4.3 176.0 4.1 205.0 13.8 206.0 1.2 207.0 13.8 208.0 1.1 223.0 1.0 224.0 90.0 225.0 8.3 226.0 88.4 227.0 7.0
400 MHz in CDCl3
-
1H NMR 399.65 MHz C7 H4 Br F3 0.05 ml : 0.5 ml CDCl3 p-bromo-alpha,alpha,alpha-trifluorotoluene 
Assign. Shift(ppm)
A 7.588 B 7.462
Hz ppm Int.3045.78 7.622 36 3045.29 7.620 36 3043.82 7.617 32 3040.65 7.609 110 3038.33 7.603 590 3037.60 7.601 741 3031.62 7.586 282 3029.54 7.581 931 3028.81 7.579 967 3021.97 7.562 48 2994.02 7.492 49 2993.65 7.491 49 2992.68 7.489 44 2988.77 7.479 170 2986.57 7.473 835 2985.84 7.472 1000 2983.76 7.466 400 2979.74 7.456 262 2977.78 7.451 771 2977.05 7.450 779 2970.09 7.432 42
in CDCl3
liquid film
4880 A,150M,liquid
