2-Bromochlorobenzene(694-80-4) 13C NMR
Product Name2-Bromochlorobenzene
CAS694-80-4
Molecular FormulaC6H4BrCl
Molecular Weight191.45
InChIInChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey QBELEDRHMPMKHP-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC=C1Cl
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MassMS-NW-0837 o-bromochlorobenzene C6H4BrCl (Mass of molecular ion: 190)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
36.0 1.0 37.0 5.0 37.5 1.1 38.0 4.8 39.0 1.4 49.0 4.8 50.0 23.8 51.0 6.6 55.0 3.3 56.0 1.1 61.0 1.8 72.0 1.3 73.0 4.3 74.0 16.9 75.0 47.0 76.0 9.9 77.0 1.5 78.0 1.5 79.0 1.4 81.0 1.5 84.0 3.3 85.0 4.4 86.0 1.2 87.0 1.4 95.0 3.5 96.0 4.3 97.0 1.2 110.0 2.0 111.0 63.6 112.0 4.9 113.0 19.5 114.0 1.3 155.0 1.7 157.0 1.5 190.0 78.7 191.0 5.4 192.0 100.0 193.0 6.9 194.0 24.3 195.0 1.7
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C6 H4 Br Cl 0.04 ml : 0.5 ml CDCl3 o-bromochlorobenzene 
Assign. Shift(ppm)
A 7.593 B 7.424 C 7.21 D 7.11
Hz ppm Int.685.69 7.657 413 685.31 7.652 460 683.75 7.635 429 682.88 7.625 476 678.25 7.574 869 676.19 7.551 626 675.81 7.546 700 671.56 7.499 298 671.19 7.495 322 669.13 7.472 585 664.25 7.417 585 663.38 7.408 650 661.75 7.389 808 661.44 7.386 743 655.94 7.325 371 653.94 7.302 481 648.69 7.244 1000 646.69 7.221 750 642.63 7.176 877 641.38 7.162 659 640.13 7.148 825 638.94 7.135 493 635.06 7.091 631 633.06 7.069 614 627.81 7.010 227 625.81 6.988 186
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1H NMR 300 MHz C6 H4 Br Cl 10 wt% in CCl4 o-bromochlorobenzene Parameter ppm Hz
D(A) 7.369 D(B) 7.156 D(C) 7.027 D(D) 7.537 J(A,B) 8.01 J(A,C) 1.60 J(A,D) 0.32 J(B,C) 7.43 J(B,D) 1.55 J(C,D) 8.09 CASTELLANO,S. & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211
Hz ppm Int.2266.01 7.553 826 2264.43 7.548 833 2258.00 7.527 931 2256.41 7.521 938 2215.76 7.386 758 2214.13 7.380 797 2207.79 7.359 963 2206.17 7.354 1000 2155.39 7.185 486 2153.79 7.179 495 2147.95 7.160 823 2146.35 7.154 808 2140.03 7.133 578 2138.41 7.128 541 2116.18 7.054 663 2114.51 7.048 654 2108.18 7.027 747 2107.04 7.023 648 2106.55 7.022 706 2100.74 7.002 418 2099.09 6.997 398
in CDCl3
liquid film
4880 A,100M,liquid
