4-Fluorobenzoic acid(456-22-4) MS
Product Name4-Fluorobenzoic acid
CAS456-22-4
Molecular FormulaC7H5FO2
Molecular Weight140.11
InChIInChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey BBYDXOIZLAWGSL-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(F)C=C1
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MassMS-NW-1562 p-fluorobenzoic acid C7H5FO2 (Mass of molecular ion: 140)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 1.9 27.0 1.0 28.0 1.4 31.0 2.7 37.0 4.4 38.0 3.4 39.0 3.7 44.0 1.0 45.0 4.5 47.5 2.3 49.0 2.3 50.0 14.6 51.0 6.9 53.0 1.0 56.0 2.8 57.0 4.7 61.0 2.7 61.5 2.4 62.0 2.9 63.0 3.4 68.0 5.6 69.0 7.9 70.0 4.9 73.0 2.3 74.0 8.9 75.0 28.0 76.0 3.0 83.0 2.4 84.0 1.2 91.0 1.0 92.0 1.3 93.0 1.8 94.0 6.3 95.0 69.3 96.0 7.1 112.0 1.8 123.0 100.0 124.0 7.5 140.0 65.8 141.0 5.3
400 MHz in DMSO-d6
in DMSO_d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H5 F O2 0.039 g : 0.5 ml DMSO-d6 p-fluorobenzoic acid 
Assign. Shift(ppm)
A 13.1 B 8.046 C 7.342
Hz ppm Int.5240.17 13.112 58 3225.77 8.072 68 3223.00 8.065 486 3220.65 8.059 195 3217.23 8.051 530 3216.16 8.048 282 3215.09 8.045 272 3214.02 8.043 546 3210.60 8.034 191 3208.25 8.028 497 3205.47 8.021 65 2945.85 7.372 66 2943.07 7.365 549 2940.93 7.359 191 2937.09 7.350 117 2936.23 7.348 208 2934.10 7.342 1000 2931.96 7.337 219 2927.26 7.325 160 2925.12 7.320 483 2922.34 7.313 63
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1HNMR (400 MHz, DMSO) δ 13.06 (s, 1H), 8.01 (dd, J = 5.64, 5.6 Hz, 1H), 7.32 (t, J = 8.88 Hz, 1H);
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1H NMR 89.56 MHz C7 H5 F O2 0.040 g : 0.5 ml DMSO-d6 p-fluorobenzoic acid Assign. Shift(ppm)
A 13. B 8.031 C 7.329 J(B,C)=9.0HZ J(B,F-19)=5.6HZ J(C,F-19)=9.0HZ
Hz ppm Int.1168.09 13.043 50 729.99 8.151 48 727.17 8.120 446 724.95 8.095 161 721.53 8.057 475 720.42 8.044 213 719.31 8.032 200 718.12 8.019 602 716.15 7.997 52 714.78 7.982 173 712.56 7.957 574 709.74 7.925 72 667.61 7.455 72 664.79 7.423 604 662.57 7.399 171 658.64 7.355 94 657.96 7.347 150 655.91 7.324 1000 653.77 7.300 185 649.07 7.248 136 646.94 7.224 433 644.12 7.193 49
in DMSO_d6
DMSO-d6
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13CNMR (100MHz, DMSO) δ 166.85, 166.63, 164.14, 132.61, 132.52, 127.84, 127.81, 116.18 , 115.96.
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KBr disc
nujol mull
4880 A,200 M,powder
