3-Bromophenylacetic acid(1878-67-7) MS
Product Name3-Bromophenylacetic acid
CAS1878-67-7
Molecular FormulaC8H7BrO2
Molecular Weight215.04
InChIInChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey KYNNBXCGXUOREX-UHFFFAOYSA-N
SmilesC1(CC(O)=O)=CC=CC(Br)=C1
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MassMS-KW-0094 (3-bromophenyl)acetic acid C8H7BrO2 (Mass of molecular ion: 214)
Source Temperature: 150 °C Sample Temperature: 90 °C Direct, 75 eV
18.0 1.6 28.0 1.6 37.0 1.1 38.0 3.0 39.0 9.1 40.0 1.3 43.0 1.8 44.0 2.4 45.0 5.3 50.0 4.9 51.0 5.7 52.0 1.0 53.0 1.2 61.0 1.8 62.0 5.7 63.0 14.7 64.0 4.6 65.0 5.0 74.0 1.5 75.0 1.6 77.0 5.0 78.0 2.4 79.0 2.3 84.5 2.8 85.0 1.2 85.5 2.7 86.0 1.6 87.0 1.3 88.0 1.2 89.0 28.5 90.0 44.6 91.0 56.7 92.0 4.3 107.0 2.7 117.0 1.0 119.0 1.0 143.0 1.1 145.0 1.0 169.0 100.0 170.0 10.2 171.0 97.5 172.0 10.2 214.0 96.1 215.0 8.9 216.0 94.1 217.0 8.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H7 Br O2 0.040 g : 0.5 ml CDCl3 (3-bromophenyl)acetic acid 
Assign. Shift(ppm)
A 10.5 B 7.44 C 7.41 D 7.20 E 3.609
Hz ppm Int.2973.63 7.441 422 2968.60 7.429 183 2966.46 7.423 160 2965.85 7.422 154 2963.56 7.416 119 2962.49 7.413 220 2960.66 7.409 166 2959.59 7.406 195 2957.61 7.401 140 2954.56 7.393 37 2953.03 7.390 34 2884.83 7.219 81 2883.45 7.215 91 2879.94 7.207 808 2878.88 7.204 726 2877.35 7.200 285 2875.82 7.196 262 2873.54 7.191 352 2873.08 7.189 362 2866.06 7.172 61 2865.30 7.170 60 1442.57 3.610 1000
in CDCl3
KBr disk
Nujol
