Methyl 2-bromobenzoate(610-94-6) MS
Product NameMethyl 2-bromobenzoate
CAS610-94-6
Molecular FormulaC8H7BrO2
Molecular Weight215.04
InChIInChI=1S/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKey SWGQITQOBPXVRC-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC=CC=C1Br
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MassMS-KW-0250 methyl o-bromobenzoate C8H7BrO2 (Mass of molecular ion: 214)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 3.5 28.0 1.7 29.0 1.4 37.0 1.7 38.0 3.6 39.0 1.4 49.0 1.5 50.0 18.9 51.0 3.9 59.0 1.3 63.0 1.4 64.0 1.1 73.0 1.3 74.0 7.2 75.0 22.3 76.0 23.6 77.0 6.0 92.0 1.9 104.0 2.4 135.0 1.3 155.0 28.9 156.0 2.4 157.0 28.3 158.0 2.0 183.0 100.0 184.0 7.9 185.0 97.8 186.0 7.6 213.0 2.0 214.0 34.9 215.0 5.5 216.0 34.4 217.0 3.2
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C8H7BrO2 0.05 ml : 0.5 ml CDCl3 methyl 2-bromobenzoate 
Assign. Shift(ppm)
A 7.769 B 7.635 C *1 7.333 D *1 7.301 E 3.914
Hz ppm Int.3110.72 7.782 122 3108.53 7.776 160 3103.52 7.764 107 3102.91 7.762 107 3101.20 7.758 130 3056.77 7.647 122 3055.42 7.643 104 3054.69 7.641 96 3049.08 7.627 174 3047.61 7.624 132 2941.29 7.358 54 2939.82 7.354 67 2933.96 7.339 156 2932.38 7.335 157 2926.64 7.321 149 2925.30 7.318 165 2924.93 7.317 149 2922.98 7.312 147 2917.61 7.298 124 2916.51 7.296 37 2915.53 7.293 143 2910.04 7.280 57 2908.09 7.275 47 1564.58 3.914 1000
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1H NMR 89.56 MHz C8 H7 Br O2 0.04 ml : 0.5 ml CDCl3 methyl o-bromobenzoate Assign. Shift(ppm)
A 7.77 B 7.64 C 7.34 D 7.30 E 3.921 A,B,C AND D WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.701.44 7.833 36 701.00 7.828 35 698.38 7.798 30 696.56 7.778 40 694.13 7.751 47 691.94 7.726 56 691.50 7.722 56 690.00 7.705 36 689.63 7.701 34 687.38 7.676 36 684.94 7.648 53 683.38 7.631 35 680.69 7.601 65 680.31 7.597 52 660.63 7.377 93 659.75 7.367 90 658.00 7.348 60 655.69 7.322 83 655.19 7.316 74 653.13 7.293 52 651.13 7.271 59 650.44 7.263 57 351.19 3.922 1000
in CDCl3
liquid film
