对氟苯甲酸(456-22-4)红外图谱(IR1)
InChI:InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey: BBYDXOIZLAWGSL-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC=C(F)C=C1
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Mass
MS-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
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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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