1,3-Dibromobenzene(108-36-1) 13C NMR
Product Name1,3-Dibromobenzene
CAS108-36-1
Molecular FormulaC6H4Br2
Molecular Weight235.9
InChIInChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey JSRLURSZEMLAFO-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC(Br)=C1
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MassMS-NW-0825 m-dibromobenzene C6H4Br2 (Mass of molecular ion: 234)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
37.0 5.1 38.0 8.9 49.0 4.2 50.0 30.1 51.0 4.5 61.0 1.0 73.0 4.6 74.0 19.0 75.0 34.9 76.0 24.8 77.0 4.7 78.0 3.8 79.0 1.3 81.0 1.3 117.0 3.7 118.0 6.9 119.0 3.5 129.0 1.2 130.0 1.0 131.0 1.2 155.0 44.9 156.0 3.9 157.0 42.7 158.0 3.2 234.0 50.7 235.0 3.7 236.0 100.0 237.0 6.7 238.0 48.2 239.0 3.2
90 MHz in CDCl3
parameter in TMS
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1H NMR 89.56 MHz C6 H4 Br2 0.04 ml : 0.5 ml CDCl3 m-dibromobenzene 
Assign. Shift(ppm)
A 7.658 B 7.410 C 7.094
Hz ppm Int.688.13 7.684 367 687.75 7.680 382 685.94 7.660 881 684.44 7.643 582 684.06 7.639 552 670.00 7.482 553 668.69 7.467 761 666.69 7.445 559 661.81 7.390 927 661.13 7.382 1000 659.88 7.369 894 659.31 7.362 946 641.44 7.163 654 641.13 7.159 680 634.38 7.084 481 632.50 7.063 312 632.13 7.059 318 625.69 6.987 251 625.38 6.983 252
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1H NMR 300 MHz C6 H4 Br2 10 mol% in TMS m-dibromobenzene Parameter ppm Hz
D(A) 7.581 D(B) 7.292 D(C) 6.916 J(A,B) 1.85 J(A,B') 1.85 J(A,C) 0.29 J(B,B') 0.00 J(B,C) 8.03 J(B',C) 8.03 CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968) J(B,B'):0.95HZ. J(C-13,A):172.01HZ. J(C-13,B):167.92HZ. J(C-13,C):163.63HZ.
Hz ppm Int.2276.15 7.587 456 2274.32 7.581 889 2272.49 7.575 492 2192.66 7.309 855 2190.84 7.303 786 2184.64 7.282 1000 2182.81 7.276 985 2082.54 6.942 492 2074.54 6.915 646 2066.50 6.888 371
in CDCl3
liquid film
