Product Name3-Bromotoluene
CAS591-17-3
Molecular FormulaC7H7Br
Molecular Weight171.03
InChIInChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChIKey WJIFKOVZNJTSGO-UHFFFAOYSA-N
SmilesC1(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
1H NMR | 89.56 MHz |
C7 H7 Br | 0.04 ml : 0.5 ml CDCl3 |
m-bromotoluene |
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Assign. Shift(ppm) |
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
1H NMR | 300 MHz |
C7 H7 Br | 5.0 mol% in CCl4 |
m-bromotoluene |
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Parameter ppm Hz |
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
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
3-Bromotoluene(591-17-3) 1H NMR Atlas of Related Products
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