三氯苯(120-82-1)紅外圖譜(IR1)
InChI:InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
InChIKey: PBKONEOXTCPAFI-UHFFFAOYSA-N
Smiles:C1(Cl)=CC=C(Cl)C=C1Cl
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Mass
MS-NW-0787
1,2,4-trichlorobenzene
C6H3Cl3 (Mass of molecular ion: 180)
Source Temperature: 220 °C
Sample Temperature: 150 °C
Reservoir, 75 eV
36.0 2.0
37.0 5.1
38.0 1.9
47.0 1.1
49.0 3.4
50.0 7.2
51.0 1.1
54.0 2.9
54.5 3.1
55.0 2.9
55.5 1.2
60.0 1.3
61.0 2.0
62.0 1.1
72.0 7.5
73.0 8.2
74.0 19.7
75.0 11.3
84.0 6.9
85.0 3.4
86.0 2.4
87.0 1.0
90.0 6.7
91.0 6.3
92.0 2.1
108.0 2.5
109.0 19.7
110.0 4.3
111.0 6.6
112.0 1.2
144.0 2.8
145.0 27.9
146.0 3.6
147.0 18.1
148.0 1.5
149.0 2.9
180.0 100.0
181.0 7.5
182.0 97.2
183.0 6.6
184.0 30.9
185.0 2.1
186.0 3.3
214.0 1.1
216.0 1.4
parameter in CDCl3
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C6 H3 Cl3
|
in CCl4
|
| 1,2,4-trichlorobenzene
|
 |
Parameter ppm Hz
D(A) 7.36
D(B) 7.12
D(C) 7.27
J(A,B) 2.2
J(A,C) 0.5
J(B,C) 8.2
DISCHLER,B. ANGEW.CHEM. 78, 653 (1966)
|
Hz ppm Int.
2208.93 7.363 864
2207.10 7.357 901
2206.76 7.356 903
2185.64 7.285 695
2185.30 7.284 691
2177.45 7.258 1000
2140.80 7.136 762
2138.62 7.129 718
2132.60 7.109 530
2130.42 7.101 503
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| 1H NMR |
89.56 MHz |
| C6 H3 Cl3
|
0.05 ml : 0.5 ml CDCl3
|
| 1,2,4-trichlorobenzene
|
|
Assign. Shift(ppm)
A 7.419
B 7.323
C 7.158
J(A,C)=2.3HZ. J(B,C)=8.6HZ.
|
Hz ppm Int.
665.63 7.433 648
663.31 7.407 806
661.69 7.389 444
653.13 7.293 1000
650.25 7.261 35
649.69 7.255 33
648.63 7.243 27
644.56 7.197 730
642.25 7.172 617
639.56 7.142 27
635.94 7.101 268
634.63 7.087 54
633.69 7.076 241