鄰苯二甲酸(88-99-3)紅外圖譜(IR1)
InChI:InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
Smiles:C1(C(O)=O)=CC=CC=C1C(O)=O
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Mass
MS-NW-1792
phthalic acid
C8H6O4 (Mass of molecular ion: 166)
Source Temperature: 190 °C
Sample Temperature: 130 °C
Direct, 75 eV
17.0 2.4
18.0 11.0
26.0 1.2
27.0 2.9
28.0 3.8
29.0 1.1
36.0 1.0
37.0 9.3
37.5 2.9
38.0 13.6
39.0 18.9
40.0 1.0
41.0 1.1
43.0 1.2
44.0 2.1
45.0 6.0
47.0 2.0
49.0 5.6
50.0 49.7
51.0 17.7
52.0 7.5
53.0 5.4
55.0 1.3
57.0 1.2
61.0 2.6
62.0 1.9
63.0 4.2
64.0 3.4
65.0 30.0
66.0 3.7
69.0 1.0
73.0 5.2
74.0 20.7
75.0 14.5
76.0 70.9
77.0 35.6
78.0 4.5
92.0 5.0
93.0 16.7
94.0 4.1
104.0 74.4
105.0 100.0
106.0 7.5
121.0 9.1
122.0 98.0
123.0 8.2
148.0 17.8
149.0 19.7
150.0 1.9
166.0 13.1
167.0 1.4
400 MHz in DMSO-d6
90 MHz in DMSO-06
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| 1H NMR |
399.65 MHz |
| C8 H6 O4
|
0.039 g : 0.5 ml DMSO-d6
|
| phthalic acid
|
 |
Assign. Shift(ppm)
A 13.
B 7.698
C 7.601
|
Hz ppm Int.
3086.24 7.723 68
3085.17 7.720 88
3081.75 7.712 690
3078.33 7.703 755
3075.98 7.697 749
3072.78 7.689 998
3068.50 7.678 144
3045.64 7.621 179
3041.58 7.611 1000
3038.37 7.603 666
3036.02 7.597 732
3032.60 7.589 676
3029.19 7.580 67
3028.12 7.577 57
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| 1H NMR |
89.56 MHz |
| C8 H6 O4
|
0.034 g : 0.5 ml DMSO-d6
|
| phthalic acid
|
|
Assign. Shift(ppm)
A 13.
B 7.69
C 7.60
|
Hz ppm Int.
1126.17 12.575 21
695.90 7.771 145
693.16 7.740 99
691.41 7.721 235
688.87 7.692 319
686.43 7.665 1000
683.69 7.634 932
681.25 7.607 291
678.71 7.579 270
676.95 7.559 139
674.22 7.529 190
671.78 7.501 54
TI(III) COMPLEX IN C6H6/C6H5(CH3), S-BAND
TI(III) COMPLEX IN C6H6/(CH3)C6H5, Q-BAND
TI(III) COMPLEX IN C6H6/(CH3)C6H5, X-BAND