2-Bromofluorobenzene(1072-85-1) Raman
Product Name2-Bromofluorobenzene
CAS1072-85-1
Molecular FormulaC6H4BrF
Molecular Weight175
InChIInChI=1S/C6H4BrF/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey IPWBFGUBXWMIPR-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC=C1F
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MassMS-NW-6108 o-bromofluorobenzene C6H4BrF (Mass of molecular ion: 174)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
31.0 2.6 37.0 3.6 38.0 3.1 39.0 2.4 47.0 2.1 49.0 2.6 50.0 11.9 51.0 5.1 56.0 1.6 57.0 1.3 61.0 2.4 62.0 2.8 63.0 2.4 68.0 8.2 69.0 8.0 73.0 1.9 74.0 8.2 75.0 36.1 76.0 3.2 79.0 1.3 81.0 1.2 87.0 4.9 88.0 4.8 92.0 1.9 93.0 3.0 94.0 9.7 95.0 100.0 96.0 6.7 174.0 96.7 175.0 7.2 176.0 94.5 177.0 6.3
400 MHz in CDCl3
parameter in CCl4
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1H NMR 399.65 MHz C6 H4 Br F 0.05 ml : 0.5 ml CDCl3 o-bromofluorobenzene 
Assign. Shift(ppm)
A 7.518 B 7.249 C 7.088 D 6.996
Hz ppm Int.3019.78 7.557 30 3017.33 7.550 39 3015.75 7.546 44 3013.06 7.540 643 3011.47 7.536 666 3006.10 7.522 698 3004.76 7.519 858 3003.42 7.516 823 2998.17 7.502 679 2996.46 7.498 739 2991.94 7.487 34 2915.89 7.297 30 2914.18 7.292 39 2913.57 7.291 35 2912.48 7.288 37 2911.62 7.286 34 2908.81 7.279 338 2907.10 7.275 335 2903.81 7.266 344 2902.22 7.262 400 2901.37 7.260 483 2900.51 7.258 524 2899.78 7.256 462 2898.93 7.254 494 2896.48 7.248 434 2895.63 7.246 496 2894.78 7.244 483 2893.92 7.242 518 2893.07 7.240 551 2891.48 7.236 494 2888.18 7.227 485 2886.84 7.224 534 2886.47 7.223 496 2882.69 7.214 31 2857.30 7.150 35 2856.20 7.147 36 2855.35 7.145 40 2854.00 7.142 41 2848.75 7.129 45 2847.66 7.126 53 2846.56 7.123 60 2845.46 7.120 69 2841.80 7.111 728 2840.33 7.108 785 2836.91 7.099 84 2833.25 7.090 907 2831.54 7.086 1000 2827.15 7.075 69 2824.71 7.068 598 2823.24 7.065 641 2820.56 7.058 53 2818.85 7.054 43 2817.14 7.050 32 2816.16 7.047 32 2813.48 7.040 32 2811.65 7.036 38 2809.94 7.032 50 2808.47 7.028 52 2804.08 7.017 596 2803.59 7.016 546 2802.61 7.013 590 2802.00 7.012 509 2796.14 6.997 953 2795.53 6.995 828 2794.56 6.993 909 2791.14 6.984 65 2788.70 6.978 484 2788.09 6.977 447 2787.23 6.975 469 2786.62 6.973 420 2783.69 6.966 31
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1H NMR 300 MHz C6 H4 Br F 10 vol% in CCl4 o-bromofluorobenzene Parameter ppm Hz
D(A) 7.50 D(B) 6.97 D(C) 7.22 D(D) 7.06 D(X) 7.07 J(A,B) 7.96 J(A,C) 1.66 J(A,D) 0.26 J(A,X) 6.80 J(B,C) 7.40 J(B,D) 1.47 J(B,X) -0.64 J(C,D) 8.21 J(C,X) 4.79 J(D,X) 8.50 ROARK,J.L. & SMITH,W.B. J.PHYS.CHEM. 73,1046 (1969) F-19 REFERENCE : 1,1,2,2-TETRACHLORO-3,3,4,4-TETRAFLUOROCYCLOBUTANE
Hz ppm Int.2258.29 7.528 506 2256.65 7.522 528 2251.36 7.505 638 2249.94 7.500 845 2248.75 7.496 655 2243.46 7.478 556 2241.86 7.473 607 2177.53 7.258 238 2175.86 7.253 235 2172.55 7.242 279 2170.85 7.236 352 2170.21 7.234 399 2169.31 7.231 433 2168.55 7.228 385 2167.67 7.226 384 2164.60 7.215 431 2163.03 7.210 466 2162.01 7.207 469 2160.32 7.201 407 2157.08 7.190 412 2155.52 7.185 391 2126.77 7.089 601 2125.26 7.084 686 2118.38 7.061 1000 2116.72 7.056 918 2110.32 7.034 467 2108.51 7.028 500 2099.71 6.999 367 2098.77 6.996 480 2098.03 6.993 473 2097.28 6.991 413 2091.58 6.972 685 2090.60 6.969 747 2090.06 6.967 810 2084.39 6.948 363 2083.54 6.945 359 2082.58 6.942 356 2082.05 6.940 336
in CDCl3
liquid film
