2-Bromocinnamic acid(7345-79-1) MS
Product Name2-Bromocinnamic acid
CAS7345-79-1
Molecular FormulaC9H7BrO2
Molecular Weight227.05
InChIInChI=1S/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKey OMHDOOAFLCMRFX-AATRIKPKSA-N
SmilesC(O)(=O)/C=C/C1=CC=CC=C1Br
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MassMS-KW-0236 trans-2-bromocinnamic acid C9H7BrO2 (Mass of molecular ion: 226)
Source Temperature: 160 °C Sample Temperature: 130 °C Direct, 75 eV
17.0 1.3 18.0 6.5 27.0 1.1 38.0 1.5 39.0 3.3 45.0 2.3 49.0 1.2 50.0 9.3 51.0 20.3 51.5 1.0 52.0 2.4 59.0 1.3 61.0 1.2 62.0 2.3 63.0 4.6 64.0 1.0 65.0 4.8 73.0 2.3 73.5 3.0 74.0 6.8 75.0 14.7 76.0 7.8 77.0 7.5 89.0 2.3 90.0 2.6 91.0 33.1 92.0 2.8 98.0 1.1 101.0 13.1 102.0 22.3 103.0 34.0 104.0 3.0 118.0 1.2 130.0 1.1 135.0 2.1 147.0 100.0 148.0 9.8 149.0 1.0 180.0 1.1 181.0 2.0 182.0 1.3 183.0 1.9 209.0 1.2 211.0 1.0 226.0 12.2 227.0 1.4 228.0 11.8 229.0 1.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9H7BrO2 0.040 g : 0.5 ml DMSO-d6 trans-2-bromocinnamic acid 
Assign. Shift(ppm)
A 12.7 B 7.908 C 7.870 D 7.716 E 7.446 F 7.366 G 6.585
Hz ppm Int.5068.74 12.679 30 3166.43 7.921 379 3164.60 7.916 384 3158.56 7.901 432 3156.91 7.897 424 3154.34 7.891 657 3138.59 7.851 657 3089.50 7.728 488 3088.40 7.726 492 3081.62 7.709 577 3080.34 7.706 539 2985.82 7.469 159 2985.27 7.468 177 2984.72 7.466 181 2983.99 7.465 162 2977.94 7.449 389 2977.39 7.448 367 2976.84 7.447 354 2970.80 7.432 239 2970.25 7.430 253 2969.52 7.428 236 2968.97 7.427 201 2952.11 7.385 334 2950.28 7.380 334 2944.05 7.365 346 2942.40 7.360 335 2936.73 7.346 205 2935.08 7.342 190 2640.16 6.604 1000 2624.22 6.565 923
in DMSO-d6
KBr disk
Nujol
