3-溴甲基苯(591-17-3)紅外圖譜(IR1)
InChI:InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChIKey: WJIFKOVZNJTSGO-UHFFFAOYSA-N
Smiles:C1(Br)=CC=CC(C)=C1
-
Mass
MS-NW-1156
m-bromotoluene
C7H7Br (Mass of molecular ion: 170)
Source Temperature: 240 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
27.0 1.6
37.0 1.6
38.0 3.2
39.0 11.5
41.0 2.3
43.0 1.5
44.0 1.7
45.0 3.9
50.0 6.0
51.0 5.4
52.0 1.2
61.0 2.1
62.0 5.0
63.0 12.1
64.0 3.2
65.0 20.6
66.0 1.1
74.0 1.8
75.0 1.6
85.0 1.9
86.0 2.0
87.0 1.0
89.0 10.9
90.0 7.7
91.0 100.0
92.0 7.9
169.0 4.6
170.0 66.1
171.0 9.0
172.0 63.2
173.0 5.1
90 MHz in CDCl3
parameter in CDCl3
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| 1H NMR |
89.56 MHz |
| C7 H7 Br
|
0.04 ml : 0.5 ml CDCl3
|
| m-bromotoluene
|
 |
Assign. Shift(ppm)
A 7.33
B 7.27
C 7.13
D 7.09
E 2.31
|
Hz ppm Int.
657.13 7.338 137
656.50 7.331 143
655.81 7.323 114
655.19 7.316 141
654.56 7.309 201
653.88 7.302 245
652.69 7.288 105
651.19 7.271 38
650.25 7.261 38
649.19 7.249 97
648.63 7.243 100
646.81 7.223 134
645.50 7.208 33
644.81 7.200 107
643.69 7.188 30
638.69 7.132 33
637.44 7.118 313
636.56 7.108 367
636.00 7.102 198
633.88 7.078 72
633.19 7.071 178
631.06 7.047 279
207.00 2.312 890
206.63 2.308 1000
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| 1H NMR |
300 MHz |
| C7 H7 Br
|
5.0 mol% in CCl4
|
| m-bromotoluene
|
|
Parameter ppm Hz
D(A) 6.996
D(B) 7.031
D(C) 7.216
D(D) 7.259
J(A,B) 7.51
J(A,C) 1.15
J(A,D) 1.61
J(B,C) 7.90
J(B,D) 0.36
J(C,D) 2.04
D(E) 2.30
YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
|
Hz ppm Int.
2179.43 7.265 61
2177.82 7.259 127
2176.39 7.255 81
2175.88 7.253 73
2170.53 7.235 48
2168.59 7.229 73
2166.88 7.223 29
2163.42 7.211 46
2161.44 7.205 90
2159.50 7.198 47
2117.51 7.058 37
2110.36 7.035 113
2102.83 7.009 151
2101.13 7.004 125
2099.65 6.999 77
2095.41 6.985 24
2093.88 6.980 31
2092.18 6.974 15
689.99 2.300 1000