5-氯代苯并三氮唑(94-97-3)紅外圖譜(IR2)
InChI:InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKey: PZBQVZFITSVHAW-UHFFFAOYSA-N
Smiles:N1C2=CC(Cl)=CC=C2N=N1
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Mass
MS-NW-6850
5-chlorobenzotriazole
C6H4ClN3 (Mass of molecular ion: 153)
Source Temperature: 160 °C
Sample Temperature: 120 °C
Direct, 75 eV
18.0 3.1
26.0 1.7
28.0 2.9
29.0 2.9
36.0 2.2
37.0 12.1
38.0 13.5
39.0 6.7
40.0 1.2
44.0 1.6
44.5 7.0
47.0 2.6
48.0 1.1
49.0 3.5
50.0 4.9
51.0 3.4
52.0 15.8
60.0 2.6
61.0 12.3
62.0 24.9
62.5 2.9
63.0 86.4
64.0 12.1
65.0 5.4
72.0 3.6
73.0 6.5
74.0 3.5
75.0 3.3
76.0 2.0
76.5 1.5
86.0 1.6
87.0 2.8
88.0 4.6
89.0 12.1
90.0 40.5
91.0 3.1
97.0 3.6
98.0 30.1
99.0 3.6
100.0 9.6
124.0 3.5
125.0 75.5
126.0 6.5
127.0 25.5
128.0 1.7
153.0 100.0
154.0 8.2
155.0 32.0
156.0 2.6
parameter in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
300 MHz |
| C6 H4 Cl N3
|
0.036 g : 0.5 ml DMSO-d6
|
| 5-chlorobenzotriazole
|
 |
Parameter ppm Hz
D(A) 14.00
D(B) 8.06
D(C) 8.02
D(D) 7.479
J(B,C) 0.8
J(B,D) 1.86
J(C,D) 8.76
|
Hz ppm Int.
4200.00 14.000 58
2418.64 8.062 1000
2417.48 8.058 963
2416.81 8.056 937
2410.80 8.036 834
2410.19 8.034 764
2402.04 8.007 901
2401.43 8.005 855
2248.91 7.496 720
2247.09 7.490 708
2240.16 7.467 649
2238.33 7.461 635
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| 1H NMR |
89.56 MHz |
| C6 H4 Cl N3
|
0.036 g : 0.5 ml DMSO-d6
|
| 5-chlorobenzotriazole
|
|
Assign. Shift(ppm)
A 14.
B 8.06
C 8.02
D 7.479
J(C,D)=8.8HZ. J(B,D)=1.9HZ. J(B,C)=0.6HZ.
|
Hz ppm Int.
723.52 8.079 486
722.75 8.071 826
721.43 8.056 1000
720.88 8.050 977
712.53 7.956 766
711.87 7.949 721
674.50 7.532 821
672.63 7.511 777
665.70 7.434 556
663.83 7.413 569