1-Bromo-4-chloro-2-methylbenzene(14495-51-3) MS
Product Name1-Bromo-4-chloro-2-methylbenzene
CAS14495-51-3
Molecular FormulaC7H6BrCl
Molecular Weight205.48
InChIInChI=1S/C7H6BrCl/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3
InChIKey RTIPTGMVQIIMKL-UHFFFAOYSA-N
SmilesC1(Br)=CC=C(Cl)C=C1C
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MassMS-IW-2209 2-bromo-5-chlorotoluene C7H6BrCl (Mass of molecular ion: 204)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
37.0 2.4 38.0 3.8 39.0 10.4 43.0 3.8 43.5 1.0 44.0 10.3 44.5 2.4 49.0 2.0 50.0 6.0 51.0 5.5 60.0 1.0 61.0 5.1 62.0 13.6 62.5 1.8 63.0 26.3 64.0 4.5 65.0 1.9 73.0 6.1 74.0 4.1 75.0 4.7 84.0 5.6 85.0 6.6 86.0 4.1 87.0 3.9 88.0 2.0 89.0 56.2 90.0 16.6 91.0 1.2 97.0 1.5 99.0 8.1 101.0 2.4 102.0 1.4 103.0 1.7 123.0 2.7 124.0 11.6 125.0 85.3 126.0 10.1 127.0 27.2 128.0 2.1 169.0 26.9 170.0 2.2 171.0 26.1 172.0 2.0 203.0 3.8 204.0 77.2 205.0 10.7 206.0 100.0 207.0 8.8 208.0 24.1 209.0 1.8
400 MHz in CDCl3
parameter in CS2
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1H NMR 399.65 MHz C7 H6 Br Cl 0.05 ml : 0.5 ml CDCl3 2-bromo-5-chlorotoluene 
Assign. Shift(ppm)
A 7.378 B 7.159 C 6.975 D 2.321
Hz ppm Int.2953.13 7.390 306 2944.70 7.369 336 2862.79 7.164 212 2862.30 7.163 232 2860.11 7.157 226 2859.74 7.156 244 2793.58 6.991 148 2792.97 6.989 164 2791.63 6.986 76 2791.02 6.984 142 2790.41 6.983 155 2785.03 6.969 128 2784.55 6.968 144 2782.47 6.963 128 2781.86 6.961 138 927.49 2.321 1000
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1H NMR 300 MHz C7 H6 Br Cl 10 mol% in CS2 2-bromo-5-chlorotoluene Parameter ppm Hz
D(A) 7.097 D(B) 6.919 D(C) 7.317 D(D) 2.313 J(A,B) 2.55 J(A,C) 0.33 J(A,D) -0.63 J(B,C) 8.48 J(B,D) -0.58 J(C,D) 0.40 KOTOWYCZ,G. & SCHAEFER,T. CAN.J.CHEM. 44, 2743 (1966)
Hz ppm Int.2199.50 7.332 178 2191.04 7.303 208 2130.40 7.101 153 2127.97 7.093 165 2081.26 6.938 94 2080.84 6.936 96 2078.78 6.929 86 2078.22 6.927 85 2072.80 6.909 83 2072.38 6.908 83 2070.32 6.901 75 2069.81 6.899 73 693.82 2.313 1000
in CDCl3
liquid film
