3-Iodobenzotrifluoride(401-81-0) 13C NMR
Product Name3-Iodobenzotrifluoride
CAS401-81-0
Molecular FormulaC7H4F3I
Molecular Weight272.01
InChIInChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
InChIKey IGISPMBUGPHLBY-UHFFFAOYSA-N
SmilesC1(I)=CC=CC(C(F)(F)F)=C1
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MassMS-NW-8812 alpha,alpha,alpha-trifluoro-m-iodotoluene C7H4F3I (Mass of molecular ion: 272)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
38.0 1.2 50.0 9.8 51.0 2.7 57.0 2.0 69.0 3.6 73.0 1.0 74.0 5.4 75.0 12.9 76.0 4.7 94.0 1.9 95.0 17.3 96.0 1.1 99.0 2.0 119.0 1.7 125.0 9.7 126.0 3.8 127.0 2.4 136.0 1.1 143.0 1.6 144.0 2.7 145.0 92.5 146.0 7.1 253.0 6.2 272.0 100.0 273.0 7.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H4 F3 I 0.05 ml : 0.5 ml CDCl3 alpha,alpha,alpha-trifluoro-m-iodotoluene 
Assign. Shift(ppm)
A 7.954 B 7.868 C 7.578 D 7.200
Hz ppm Int.3179.20 7.955 1000 3149.05 7.880 542 3148.44 7.878 590 3147.95 7.877 517 3141.11 7.860 568 3140.50 7.859 625 3140.01 7.857 548 3034.42 7.593 334 3033.57 7.591 491 3032.71 7.589 570 3031.98 7.587 494 3026.61 7.574 369 3025.63 7.571 543 3024.90 7.569 633 3024.17 7.568 545 2885.13 7.220 439 2877.20 7.200 788 2873.29 7.190 42 2869.51 7.181 375
in CDCl3
liquid film
