4-(2-BROMOETHYL)BENZOIC ACID(52062-92-7) IR2
Product Name4-(2-BROMOETHYL)BENZOIC ACID
CAS52062-92-7
Molecular FormulaC9H9BrO2
Molecular Weight229.07
InChIInChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey BKMRWJWLBHHGCF-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(CCBr)C=C1
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MassMS-KW-0081 p-(2-bromoethyl)benzoic acid C9H9BrO2 (Mass of molecular ion: 228)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 1.9 27.0 2.4 28.0 1.1 39.0 3.3 45.0 1.4 50.0 4.4 51.0 9.0 52.0 1.6 53.0 1.1 62.0 1.0 63.0 3.0 65.0 3.5 74.0 2.2 75.0 2.2 76.0 2.6 77.0 15.1 78.0 3.4 79.0 5.6 80.0 2.1 82.0 2.0 89.0 2.6 90.0 2.2 91.0 1.7 102.0 2.6 103.0 11.0 104.0 5.5 105.0 10.8 106.0 1.1 107.0 13.8 108.0 1.1 131.0 10.2 132.0 1.3 135.0 100.0 136.0 9.2 148.0 6.9 149.0 39.0 150.0 4.2 151.0 1.0 184.0 4.0 185.0 1.2 186.0 1.4 211.0 1.2 213.0 1.1 228.0 39.2 229.0 4.1 230.0 38.6 231.0 4.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H9 Br O2 0.036 g : 0.5 ml DMSO-d6 p-(2-bromoethyl)benzoic acid 
Assign. Shift(ppm)
A 12.9 B 7.910 C 7.416 D 3.776 E 3.215
Hz ppm Int.3165.48 7.921 829 3163.83 7.917 299 3158.89 7.905 319 3157.24 7.901 884 2967.85 7.427 741 2959.60 7.406 658 1516.44 3.795 443 1509.29 3.777 1000 1505.63 3.768 61 1502.33 3.760 489 1292.06 3.233 376 1285.10 3.216 718 1281.07 3.206 75 1277.95 3.198 331
in DMSO-d6
KBr disc
nujol mull
