Methyl 3-bromobenzoate(618-89-3) MS
Product NameMethyl 3-bromobenzoate
CAS618-89-3
Molecular FormulaC8H7BrO2
Molecular Weight215.04
InChIInChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey KMFJVYMFCAIRAN-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC=CC(Br)=C1
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MassMS-NW-1871 methyl m-bromobenzoate C8H7BrO2 (Mass of molecular ion: 214)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 5.3 18.0 3.1 28.0 1.5 29.0 2.0 37.0 2.4 38.0 5.6 39.0 1.7 49.0 2.1 50.0 28.2 51.0 5.0 53.0 1.1 59.0 1.9 63.0 1.8 67.0 3.3 67.5 1.2 73.0 2.5 74.0 13.5 75.0 31.1 76.0 32.9 77.0 5.2 103.0 1.0 104.0 2.5 119.0 1.2 120.0 1.1 131.0 1.0 135.0 5.1 155.0 40.3 156.0 3.3 157.0 39.9 158.0 2.8 183.0 100.0 184.0 8.1 185.0 96.5 186.0 7.7 200.0 1.9 202.0 1.6 213.0 2.3 214.0 43.5 215.0 6.0 216.0 43.1 217.0 3.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H7 Br O2 0.047 g : 0.5 ml CDCl3 methyl m-bromobenzoate 
Assign. Shift(ppm)
A 8.17 B 7.96 C 7.665 D 7.31 E 3.918
Hz ppm Int.733.63 8.192 40 733.13 8.186 39 732.00 8.174 57 731.56 8.169 87 731.13 8.164 48 730.00 8.151 59 729.50 8.146 47 718.13 8.019 37 716.88 8.005 49 715.31 7.987 34 710.44 7.933 43 709.25 7.920 56 708.88 7.916 45 707.63 7.902 43 692.94 7.738 31 691.69 7.724 35 684.94 7.648 51 683.75 7.635 45 682.94 7.626 52 681.69 7.612 42 661.63 7.388 61 661.19 7.383 56 653.63 7.299 66 646.00 7.214 31 350.88 3.918 1000
in CDCl3
CCl4 solution
KBr disc
liquid film
nujol mull
4880 A,200 M,liquid
