2-溴苯腈(2042-37-7)红外图谱(IR1)
InChI:InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKey: AFMPMSCZPVNPEM-UHFFFAOYSA-N
Smiles:C(#N)C1=CC=CC=C1Br
-
Mass
MS-NW-6333
o-bromobenzonitrile
C7H4BrN (Mass of molecular ion: 181)
Source Temperature: 250 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
26.0 1.3
27.0 3.1
37.0 5.0
38.0 4.8
39.0 4.3
49.0 4.2
50.0 17.1
50.5 3.0
51.0 18.2
52.0 3.2
61.0 1.7
62.0 2.1
63.0 2.0
73.0 2.7
74.0 8.3
75.0 28.0
76.0 14.3
77.0 1.0
79.0 1.1
81.0 1.1
90.5 3.0
91.5 3.1
99.0 3.4
100.0 3.2
101.0 2.3
102.0 91.8
103.0 7.5
181.0 100.0
182.0 7.9
183.0 96.6
184.0 7.5
90 MHz in CDCl3
parameter in CDCl3
-
1H NMR |
89.56 MHz |
C7 H4 Br N
|
0.043 g : 0.5 ml CDCl3
|
o-bromobenzonitrile
|
|
Assign. Shift(ppm)
A 7.69
B 7.65
C 7.46
D 7.44
CONFIRMED BY LAOCN PROGRAM.
|
Hz ppm Int.
694.94 7.760 238
694.38 7.754 295
691.81 7.725 369
690.44 7.710 280
689.94 7.704 371
689.06 7.694 309
687.38 7.676 549
686.50 7.666 458
685.69 7.657 613
685.06 7.650 781
682.63 7.623 788
682.00 7.616 537
679.94 7.593 106
679.06 7.583 191
677.19 7.562 83
676.06 7.549 315
674.13 7.528 163
671.75 7.501 1000
670.50 7.487 971
668.56 7.465 563
666.94 7.447 686
666.00 7.437 644
664.13 7.416 494
663.19 7.405 98
661.69 7.389 837
656.69 7.333 88
-
1H NMR |
300 MHz |
C7 H4 Br N
|
in CCl4
|
o-bromobenzonitrile
|
|
Parameter ppm Hz
D(A) 7.63
D(B) 7.43
D(C) 7.45
D(D) 7.67
J(A,B) 7.78
J(A,C) 1.33
J(A,D) 0.43
J(B,C) 7.44
J(B,D) 1.59
J(C,D) 7.84
SMITH,W.B. & ROARK,J.L. J.AM.CHEM.SOC. 89, 5018 (1967)
|
Hz ppm Int.
2309.98 7.700 29
2305.86 7.686 329
2303.47 7.678 273
2302.61 7.675 247
2300.35 7.668 246
2298.58 7.662 317
2296.43 7.655 448
2293.89 7.646 344
2291.85 7.639 280
2290.07 7.634 230
2287.97 7.627 264
2287.11 7.624 312
2284.81 7.616 443
2280.60 7.602 51
2277.47 7.592 17
2244.91 7.483 67
2242.72 7.476 150
2237.50 7.458 544
2235.30 7.451 952
2231.67 7.439 1000
2228.22 7.427 731
2226.09 7.420 404
2220.93 7.403 107
2218.67 7.396 56