3-硝基氯苯(121-73-3)质谱(MS)
分子式:C6H4ClNO2
分子量: 157.55
InChI:InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKey: KMAQZIILEGKYQZ-UHFFFAOYSA-N
Smiles:C1(Cl)=CC=CC([N+]([O-])=O)=C1
-
Mass
MS-NW-8777
m-chloronitrobenzene
C6H4ClNO2 (Mass of molecular ion: 157)
Source Temperature: 260 °C
Sample Temperature: 150 °C
Reservoir, 75 eV
28.0 2.0
30.0 15.0
37.0 2.0
38.0 2.3
39.0 1.6
49.0 1.5
50.0 15.9
51.0 7.8
61.0 2.3
62.0 1.2
63.0 2.8
64.0 1.0
73.0 4.4
74.0 9.9
75.0 61.6
76.0 8.6
84.0 1.5
85.0 5.6
87.0 1.9
99.0 17.0
100.0 1.0
101.0 5.4
111.0 100.0
112.0 7.0
113.0 31.9
114.0 2.1
127.0 6.4
129.0 2.0
141.0 1.6
157.0 62.6
158.0 4.6
159.0 20.3
160.0 1.5
parameter in TMS
parameter in CDCl3
90 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C6 H4 Cl N O2
|
10 mol% in TMS
|
| m-chloronitrobenzene
|
 |
Parameter ppm Hz
D(A) 8.076
D(B) 7.532
D(C) 7.368
D(D) 7.997
J(A,B) 2.09
J(A,C) 0.40
J(A,D) 2.06
J(B,C) 8.04
J(B,D) 0.99
J(C,D) 8.26
CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
|
Hz ppm Int.
2424.82 8.083 486
2422.82 8.076 1000
2420.87 8.070 585
2404.78 8.016 389
2403.75 8.012 423
2402.75 8.009 359
2401.71 8.006 326
2396.58 7.989 414
2395.56 7.985 451
2394.55 7.982 399
2393.52 7.978 364
2265.48 7.552 315
2264.46 7.548 347
2263.43 7.545 333
2262.39 7.541 313
2257.45 7.525 444
2256.41 7.521 467
2255.39 7.518 473
2254.36 7.515 421
2218.10 7.394 590
2209.97 7.367 949
2201.90 7.340 393
-
| 1H NMR |
300 MHz |
| C6 H4 Cl N O2
|
15 wt% in CDCl3
|
| m-chloronitrobenzene
|
|
Parameter ppm Hz
D(A) 8.232
D(B) 7.674
D(C) 7.496
D(D) 8.128
J(A,B) 2.02
J(A,C) 0.40
J(A,D) 2.14
J(B,C) 8.04
J(B,D) 0.99
J(C,D) 8.29
BATTS,B.D. & PALLOS,G. ORG.MAGN.RESON. 13, 349 (1980)
|
Hz ppm Int.
2471.63 8.239 494
2469.63 8.232 1000
2467.66 8.226 567
2444.15 8.147 376
2443.13 8.144 406
2442.03 8.140 355
2441.00 8.137 330
2435.91 8.120 404
2434.90 8.116 436
2433.80 8.113 392
2432.77 8.109 364
2308.02 7.693 317
2307.00 7.690 352
2306.03 7.687 341
2305.01 7.683 316
2299.98 7.667 436
2298.96 7.663 464
2298.00 7.660 468
2296.98 7.657 414
2256.55 7.522 580
2248.41 7.495 940
2240.30 7.468 396
-
| 1H NMR |
89.56 MHz |
| C6 H4 Cl N O2
|
0.043 g : 0.5 ml CDCl3
|
| m-chloronitrobenzene
|
|
Assign. Shift(ppm)
A 8.215
B 8.13
C 7.678
D 7.530
|
Hz ppm Int.
738.63 8.248 289
737.94 8.240 358
736.44 8.223 844
736.00 8.218 799
734.44 8.201 919
734.06 8.197 1000
732.56 8.180 653
731.94 8.173 287
730.31 8.155 211
726.38 8.111 487
724.94 8.095 633
724.31 8.088 413
722.75 8.071 402
695.13 7.762 226
693.63 7.745 370
691.69 7.724 316
687.13 7.673 761
685.63 7.656 865
685.25 7.652 859
683.69 7.634 636
680.13 7.595 872
679.44 7.587 811
672.38 7.508 724
671.81 7.502 721
664.44 7.419 275
663.81 7.412 253
ANION RADICAL, ELECTROLYTIC REDUCTION