1,3-Dichlorobenzene(541-73-1) IR2
Product Name1,3-Dichlorobenzene
CAS541-73-1
Molecular FormulaC6H4Cl2
Molecular Weight147
InChIInChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey ZPQOPVIELGIULI-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC(Cl)=C1
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MassMS-NW-3191 m-dichlorobenzene C6H4Cl2 (Mass of molecular ion: 146)
Source Temperature: 290 °C Sample Temperature: 180 °C Reservoir, 75 eV
37.0 2.7 38.0 2.3 49.0 2.1 50.0 10.5 51.0 3.7 55.0 3.7 56.0 1.3 61.0 1.3 73.0 5.8 74.0 9.2 75.0 19.7 76.0 2.7 84.0 2.3 85.0 2.9 86.0 1.3 87.0 1.0 109.0 1.4 110.0 2.4 111.0 32.9 112.0 3.0 113.0 10.5 146.0 100.0 147.0 6.7 148.0 63.0 149.0 4.3 150.0 10.2
parameter in TMS
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Cl2 10 mol% in TMS m-dichlorobenzene 
Parameter ppm Hz
D(A) 7.270 D(B) 7.104 D(C) 7.051 J(A,B) 1.97 J(A,B') 1.97 J(A,C) 0.36 J(B,B') 0.00 J(B,C) 8.10 J(B',C) 8.10 CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968) J(B,B'):0.89HZ. J(C-13,A):170.05HZ. J(C-13,B):167.07HZ. J(C-13,C):163.45HZ.
Hz ppm Int.2183.10 7.277 335 2182.64 7.275 361 2180.90 7.270 728 2179.27 7.264 426 2138.40 7.128 258 2136.68 7.122 244 2135.50 7.118 391 2133.38 7.111 343 2129.57 7.099 862 2128.85 7.096 1000 2127.68 7.092 907 2127.05 7.090 948 2121.30 7.071 693 2120.85 7.069 696 2115.31 7.051 406 2111.76 7.039 171 2111.15 7.037 160 2105.81 7.019 132
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1H NMR 89.56 MHz C6 H4 Cl2 0.05 ml : 0.5 ml CDCl3 m-dichlorobenzene Assign. Shift(ppm)
A 7.327 B 7.20 C 7.20 CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.658.94 7.358 77 658.00 7.348 117 657.19 7.338 89 656.19 7.327 253 654.88 7.313 146 654.44 7.308 194 646.81 7.223 56 646.44 7.218 47 645.75 7.211 147 644.69 7.199 1000 643.69 7.188 549 643.19 7.182 555
in CDCl3
CCl4 solution
liquid film
