Product Name3-BROMOCINNAMIC ACID
CAS14473-91-7
Molecular FormulaC9H7BrO2
Molecular Weight227.05
InChIInChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
InChIKey YEMUSDCFQUBPAL-SNAWJCMRSA-N
SmilesC(O)(=O)/C=C/C1=CC=CC(Br)=C1
Mass
MS-NW-9714 trans-3-bromocinnamic acid C9H7BrO2 (Mass of molecular ion: 226)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 3.7 27.0 1.3 37.0 1.0 38.0 2.3 39.0 4.2 43.0 1.0 45.0 3.3 45.5 1.3 49.0 1.9 50.0 18.1 50.5 1.1 51.0 32.3 51.5 1.5 52.0 6.2 53.0 1.5 55.0 1.0 59.0 4.8 59.5 1.5 61.0 1.9 62.0 4.0 63.0 8.0 64.0 1.4 65.0 8.5 69.0 2.2 71.0 1.8 73.0 5.9 73.5 9.3 74.0 14.3 75.0 28.2 76.0 22.4 77.0 12.5 78.0 2.1 79.0 4.5 87.0 1.3 89.0 4.1 90.0 4.4 90.5 1.4 91.0 33.0 91.5 1.4 92.0 2.8 98.0 2.5 99.0 1.6 100.0 1.5 101.0 20.6 102.0 81.4 103.0 26.9 104.0 2.2 104.5 1.0 118.0 8.5 119.0 9.8 129.0 1.8 130.0 8.1 131.0 1.2 146.0 1.0 147.0 62.4 148.0 7.3 155.0 2.1 156.0 1.4 157.0 3.1 158.0 1.2 159.0 1.1 169.0 2.1 171.0 2.1 172.0 1.1 180.0 10.1 181.0 16.0 182.0 11.4 183.0 16.4 184.0 2.6 185.0 2.2 187.0 1.1 198.0 2.2 199.0 1.0 200.0 2.2 208.0 5.4 209.0 17.7 210.0 7.1 211.0 17.0 212.0 1.7 225.0 62.7 226.0 100.0 227.0 71.1 228.0 98.0 229.0 9.9
400 MHz in DMSO-d6
1H NMR | 399.65 MHz |
C9 H7 Br O2 | 0.038 g : 0.5 ml DMSO-d6 |
trans-3-bromocinnamic acid |
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Assign. Shift(ppm) |
Hz ppm Int.
5015.64 12.551 73 3179.04 7.955 466 3177.39 7.951 797 3175.74 7.947 502 3090.57 7.734 392 3082.69 7.714 444 3045.33 7.620 302 3044.59 7.619 340 3043.49 7.616 337 3042.58 7.614 317 3038.92 7.604 752 3037.45 7.601 489 3036.53 7.598 459 3035.44 7.596 445 3034.70 7.594 374 3022.98 7.565 754 2958.32 7.403 509 2954.48 7.393 52 2950.45 7.383 843 2942.57 7.363 395 2658.84 6.653 1000 2642.91 6.614 941
in DMSO-d6
KBr disc
nujol mull
3-BROMOCINNAMIC ACID(14473-91-7) IR2 Atlas of Related Products
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