1,3-Difluorobenzene (372-18-9) IR1
Product Name1,3-Difluorobenzene
CAS372-18-9
Molecular FormulaC6H4F2
Molecular Weight114.09
InChIInChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey UEMGWPRHOOEKTA-UHFFFAOYSA-N
SmilesC1(F)=CC=CC(F)=C1
-
MassMS-NW-5902 m-difluorobenzene C6H4F2 (Mass of molecular ion: 114)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
31.0 3.4 37.0 2.5 38.0 2.6 39.0 2.1 43.0 1.3 45.0 1.1 49.0 1.0 50.0 7.8 51.0 1.4 56.0 1.1 57.0 8.3 61.0 2.2 62.0 2.6 63.0 20.8 64.0 3.2 68.0 3.8 69.0 2.4 70.0 3.4 74.0 2.4 75.0 4.5 81.0 3.5 88.0 12.9 93.0 1.5 94.0 4.0 95.0 2.6 113.0 3.1 114.0 100.0 115.0 6.7
90 MHz in CDCl3
parameter in TMS
-
1H NMR 89.56 MHz C6 H4 F2 0.04 ml : 0.5 ml CDCl3 m-difluorobenzene 
Assign. Shift(ppm)
A 7.27 B 7.05 to 6.63
Hz ppm Int.667.81 7.457 88 662.88 7.402 58 661.25 7.384 249 658.63 7.355 248 656.13 7.327 72 655.63 7.321 88 654.69 7.311 191 654.00 7.303 189 652.38 7.285 349 650.81 7.267 238 650.00 7.258 146 648.44 7.241 226 647.63 7.232 132 646.81 7.223 149 646.06 7.214 218 645.13 7.204 273 644.31 7.195 456 643.13 7.181 94 638.31 7.128 239 637.75 7.121 212 628.81 7.022 68 626.31 6.994 106 624.38 6.972 123 623.19 6.959 164 622.44 6.950 277 621.00 6.934 620 620.31 6.927 641 619.19 6.914 586 617.69 6.897 399 616.50 6.884 394 614.31 6.860 981 613.56 6.851 611 613.06 6.846 600 612.38 6.838 497 609.88 6.810 849 607.94 6.789 1000 606.88 6.777 459 605.69 6.763 402 605.00 6.756 398 604.00 6.745 284 601.31 6.715 303 600.75 6.708 268 598.75 6.686 312 597.94 6.677 134 596.50 6.661 126 596.00 6.655 96
-
1H NMR 300 MHz C6 H4 F2 10 mol% in TMS m-difluorobenzene Parameter ppm Hz
D(A) 6.675 D(B) 6.727 D(C) 7.134 J(A,B) 2.45 J(A,B') 2.45 J(A,C) 0.33 J(A,X) 9.14 J(A,X') 9.14 J(B,B') 0.79 J(B,C) 8.39 J(B,X) 8.22 J(B,X') -0.93 J(B',C) 8.39 J(B',X) -0.93 J(B',X') 8.22 J(C,X) 6.45 J(C,X') 6.45 J(X,X') 0.0 LOEMKER,J.E. ET AL. J.PHYS.CHEM. 72, 991 (1968)
Hz ppm Int.2155.43 7.185 105 2154.88 7.183 104 2148.64 7.162 325 2147.74 7.159 182 2146.78 7.156 272 2142.24 7.141 180 2140.22 7.134 592 2138.92 7.130 202 2134.02 7.113 260 2131.93 7.106 304 2125.90 7.086 153 2125.60 7.085 153 2028.35 6.761 265 2027.17 6.757 487 2025.93 6.753 318 2024.88 6.750 534 2020.07 6.734 527 2019.32 6.731 795 2018.40 6.728 554 2017.63 6.725 607 2016.70 6.722 1000 2013.96 6.713 243 2013.40 6.711 276 2011.45 6.705 634 2008.93 6.696 574 2007.80 6.693 316 2004.94 6.683 350 2002.47 6.675 632 2000.14 6.667 293 1995.80 6.653 175 1993.33 6.644 314 1991.03 6.637 136
in CDCl3
liquid film
4880 A,200 M,liquid
