2-溴-5-氯甲苯(14495-51-3)質(zhì)譜(MS)
InChI:InChI=1S/C7H6BrCl/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3
InChIKey: RTIPTGMVQIIMKL-UHFFFAOYSA-N
Smiles:C1(Br)=CC=C(Cl)C=C1C
-
Mass
MS-IW-2209
2-bromo-5-chlorotoluene
C7H6BrCl (Mass of molecular ion: 204)
Source Temperature: 220 °C
Sample Temperature: 160 °C
Reservoir, 75 eV
37.0 2.4
38.0 3.8
39.0 10.4
43.0 3.8
43.5 1.0
44.0 10.3
44.5 2.4
49.0 2.0
50.0 6.0
51.0 5.5
60.0 1.0
61.0 5.1
62.0 13.6
62.5 1.8
63.0 26.3
64.0 4.5
65.0 1.9
73.0 6.1
74.0 4.1
75.0 4.7
84.0 5.6
85.0 6.6
86.0 4.1
87.0 3.9
88.0 2.0
89.0 56.2
90.0 16.6
91.0 1.2
97.0 1.5
99.0 8.1
101.0 2.4
102.0 1.4
103.0 1.7
123.0 2.7
124.0 11.6
125.0 85.3
126.0 10.1
127.0 27.2
128.0 2.1
169.0 26.9
170.0 2.2
171.0 26.1
172.0 2.0
203.0 3.8
204.0 77.2
205.0 10.7
206.0 100.0
207.0 8.8
208.0 24.1
209.0 1.8
400 MHz in CDCl3
parameter in CS2
-
| 1H NMR |
399.65 MHz |
| C7 H6 Br Cl
|
0.05 ml : 0.5 ml CDCl3
|
| 2-bromo-5-chlorotoluene
|
 |
Assign. Shift(ppm)
A 7.378
B 7.159
C 6.975
D 2.321
|
Hz ppm Int.
2953.13 7.390 306
2944.70 7.369 336
2862.79 7.164 212
2862.30 7.163 232
2860.11 7.157 226
2859.74 7.156 244
2793.58 6.991 148
2792.97 6.989 164
2791.63 6.986 76
2791.02 6.984 142
2790.41 6.983 155
2785.03 6.969 128
2784.55 6.968 144
2782.47 6.963 128
2781.86 6.961 138
927.49 2.321 1000
-
| 1H NMR |
300 MHz |
| C7 H6 Br Cl
|
10 mol% in CS2
|
| 2-bromo-5-chlorotoluene
|
|
Parameter ppm Hz
D(A) 7.097
D(B) 6.919
D(C) 7.317
D(D) 2.313
J(A,B) 2.55
J(A,C) 0.33
J(A,D) -0.63
J(B,C) 8.48
J(B,D) -0.58
J(C,D) 0.40
KOTOWYCZ,G. & SCHAEFER,T. CAN.J.CHEM. 44, 2743 (1966)
|
Hz ppm Int.
2199.50 7.332 178
2191.04 7.303 208
2130.40 7.101 153
2127.97 7.093 165
2081.26 6.938 94
2080.84 6.936 96
2078.78 6.929 86
2078.22 6.927 85
2072.80 6.909 83
2072.38 6.908 83
2070.32 6.901 75
2069.81 6.899 73
693.82 2.313 1000