間苯二甲酸(121-91-5)Raman光譜
InChI:InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey: QQVIHTHCMHWDBS-UHFFFAOYSA-N
Smiles:C1(C(O)=O)=CC=CC(C(O)=O)=C1
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Mass
MS-NW-8142
isophthalic acid
C8H6O4 (Mass of molecular ion: 166)
Source Temperature: 150 °C
Sample Temperature: 170 °C
Direct, 75 eV
18.0 1.9
27.0 1.4
28.0 1.5
37.0 1.5
38.0 2.8
39.0 10.3
44.0 1.3
45.0 3.6
50.0 12.6
51.0 9.9
52.0 2.8
53.0 2.4
63.0 1.7
64.0 1.3
65.0 35.2
66.0 3.6
73.0 1.1
74.0 6.5
75.0 8.2
76.0 9.1
77.0 7.2
78.0 1.0
92.0 1.4
93.0 5.3
103.0 2.2
104.0 1.3
105.0 2.6
121.0 33.8
122.0 3.2
138.0 1.0
149.0 100.0
150.0 9.0
166.0 83.3
167.0 7.7
168.0 1.1
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C8 H6 O4
|
0.049 g : 0.5 ml DMSO-d6
|
| isophthalic acid
|
 |
Assign. Shift(ppm)
A 13.
B 8.551
C 8.212
D 7.683
|
Hz ppm Int.
1184.16 13.222 108
767.50 8.570 384
766.22 8.556 786
764.51 8.537 558
741.27 8.277 595
740.67 8.271 693
739.65 8.259 544
738.88 8.251 563
733.41 8.190 936
731.62 8.170 1000
695.13 7.762 464
692.14 7.729 30
691.37 7.720 30
688.04 7.683 398
687.52 7.677 419
686.84 7.670 394
679.75 7.590 261
679.32 7.586 245
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| 1H NMR |
399.65 MHz |
| C8 H6 O4
|
0.037 g : 0.5 ml DMSO-d6
|
| isophthalic acid
|
|
Assign. Shift(ppm)
A 13.3
B 8.545
C 8.218
D 7.684
|
Hz ppm Int.
5322.82 13.319 110
3416.97 8.550 417
3415.69 8.547 685
3415.14 8.546 664
3413.86 8.543 406
3289.49 8.231 965
3287.66 8.227 914
3281.61 8.212 974
3279.96 8.208 1000
3079.03 7.705 322
3078.66 7.704 310
3074.63 7.694 37
3070.97 7.685 579
3067.49 7.676 31
3066.94 7.675 29
3063.46 7.666 277
3063.09 7.665 285
TI(III) COMPLEX IN C6H6/C6H5(CH3), X-BAND, RT
TI(III) COMPLEX IN C6H6/C6H5(CH3), Q-BAND, 77K
TI(III) COMPLEX IN C6H6/C6H5(CH3), X-BAND, 77K