Methyl 4-bromobenzoate(619-42-1) IR3
Product NameMethyl 4-bromobenzoate
CAS619-42-1
Molecular FormulaC8H7BrO2
Molecular Weight215.04
InChIInChI=1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey CZNGTXVOZOWWKM-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC=C(Br)C=C1
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MassMS-NW-1561 methyl p-bromobenzoate C8H7BrO2 (Mass of molecular ion: 214)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 6.0 18.0 1.7 28.0 1.4 29.0 2.7 37.0 4.1 38.0 9.1 39.0 2.2 49.0 3.5 50.0 45.4 51.0 7.2 52.0 1.7 53.0 1.7 59.0 2.2 61.0 1.3 62.0 1.5 63.0 2.7 64.0 1.2 67.0 1.4 73.0 5.0 74.0 23.5 75.0 43.8 76.0 43.5 77.0 5.3 91.0 1.4 92.0 1.1 103.0 1.5 104.0 6.3 119.0 1.1 120.0 1.0 129.0 1.2 131.0 1.1 135.0 5.2 155.0 38.2 156.0 3.2 157.0 37.1 158.0 2.6 183.0 100.0 184.0 8.0 185.0 97.0 186.0 8.0 213.0 1.7 214.0 35.3 215.0 4.8 216.0 34.4 217.0 3.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H7 Br O2 0.044 g : 0.5 ml CDCl3 methyl p-bromobenzoate 
Assign. Shift(ppm)
A 7.887 B 7.578 C 3.909
Hz ppm Int.711.69 7.947 129 709.69 7.925 49 705.06 7.873 69 702.88 7.849 214 700.88 7.826 42 683.88 7.637 45 681.94 7.615 219 679.81 7.591 63 675.13 7.539 50 673.56 7.521 86 673.06 7.516 126 352.00 3.931 67 350.13 3.910 1000
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,200 M,powder
