1,2,4-Trichlorobenzene(120-82-1) IR1
Product Name1,2,4-Trichlorobenzene
CAS120-82-1
Molecular FormulaC6H3Cl3
Molecular Weight181.45
InChIInChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
InChIKey PBKONEOXTCPAFI-UHFFFAOYSA-N
SmilesC1(Cl)=CC=C(Cl)C=C1Cl
-
MassMS-NW-0787 1,2,4-trichlorobenzene C6H3Cl3 (Mass of molecular ion: 180)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
36.0 2.0 37.0 5.1 38.0 1.9 47.0 1.1 49.0 3.4 50.0 7.2 51.0 1.1 54.0 2.9 54.5 3.1 55.0 2.9 55.5 1.2 60.0 1.3 61.0 2.0 62.0 1.1 72.0 7.5 73.0 8.2 74.0 19.7 75.0 11.3 84.0 6.9 85.0 3.4 86.0 2.4 87.0 1.0 90.0 6.7 91.0 6.3 92.0 2.1 108.0 2.5 109.0 19.7 110.0 4.3 111.0 6.6 112.0 1.2 144.0 2.8 145.0 27.9 146.0 3.6 147.0 18.1 148.0 1.5 149.0 2.9 180.0 100.0 181.0 7.5 182.0 97.2 183.0 6.6 184.0 30.9 185.0 2.1 186.0 3.3 214.0 1.1 216.0 1.4
parameter in CDCl3
90 MHz in CDCl3
-
1H NMR 300 MHz C6 H3 Cl3 in CCl4 1,2,4-trichlorobenzene 
Parameter ppm Hz
D(A) 7.36 D(B) 7.12 D(C) 7.27 J(A,B) 2.2 J(A,C) 0.5 J(B,C) 8.2 DISCHLER,B. ANGEW.CHEM. 78, 653 (1966)
Hz ppm Int.2208.93 7.363 864 2207.10 7.357 901 2206.76 7.356 903 2185.64 7.285 695 2185.30 7.284 691 2177.45 7.258 1000 2140.80 7.136 762 2138.62 7.129 718 2132.60 7.109 530 2130.42 7.101 503
-
1H NMR 89.56 MHz C6 H3 Cl3 0.05 ml : 0.5 ml CDCl3 1,2,4-trichlorobenzene Assign. Shift(ppm)
A 7.419 B 7.323 C 7.158 J(A,C)=2.3HZ. J(B,C)=8.6HZ.
Hz ppm Int.665.63 7.433 648 663.31 7.407 806 661.69 7.389 444 653.13 7.293 1000 650.25 7.261 35 649.69 7.255 33 648.63 7.243 27 644.56 7.197 730 642.25 7.172 617 639.56 7.142 27 635.94 7.101 268 634.63 7.087 54 633.69 7.076 241
in CDCl3
liquid film
4880 A,200 M,liquid
