1-Chloro-3-iodobenzene(625-99-0) MS
Product Name1-Chloro-3-iodobenzene
CAS625-99-0
Molecular FormulaC6H4ClI
Molecular Weight238.45
InChIInChI=1S/C6H4ClI/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey JMLWXCJXOYDXRN-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC(I)=C1
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MassMS-NW-7546 m-chloroiodobenzene C6H4ClI (Mass of molecular ion: 238)
Source Temperature: 250 °C Sample Temperature: 170 °C Reservoir, 75 eV
37.0 3.2 38.0 2.8 49.0 3.1 50.0 23.8 51.0 6.5 61.0 1.6 73.0 4.0 74.0 14.4 75.0 45.4 76.0 10.9 84.0 2.4 85.0 4.5 87.0 1.4 110.0 1.7 111.0 87.0 112.0 6.6 113.0 28.9 114.0 2.2 119.0 4.2 120.0 1.4 127.0 4.7 128.0 1.2 238.0 100.0 239.0 7.2 240.0 32.0 241.0 2.3
parameter in TMS
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Cl I 10 mol% in TMS m-chloroiodobenzene 
Parameter ppm Hz
D(A) 7.627 D(B) 7.453 D(C) 6.836 D(D) 7.171 J(A,B) 1.62 J(A,C) 0.30 J(A,D) 2.04 J(B,C) 7.94 J(B,D) 0.96 J(C,D) 8.06 CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
Hz ppm Int.2289.93 7.633 543 2288.13 7.627 936 2286.32 7.621 592 2241.22 7.471 351 2240.23 7.467 422 2239.67 7.466 403 2238.66 7.462 337 2233.29 7.444 382 2232.31 7.441 457 2231.73 7.439 438 2230.74 7.436 368 2156.97 7.190 329 2156.02 7.187 353 2154.95 7.183 347 2154.00 7.180 320 2148.91 7.163 391 2147.96 7.160 409 2146.89 7.156 410 2145.94 7.153 370 2058.55 6.862 576 2050.56 6.835 1000 2042.56 6.809 451
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1H NMR 89.56 MHz C6 H4 Cl I 0.05 ml : 0.5 ml CDCl3 m-chloroiodobenzene Assign. Shift(ppm)
A 7.675 B 7.540 C 7.265 D 6.978
Hz ppm Int.689.19 7.696 509 687.56 7.678 1000 685.94 7.660 691 685.56 7.655 657 680.88 7.603 430 679.69 7.590 516 679.25 7.585 422 678.06 7.572 322 676.13 7.550 77 673.13 7.516 496 672.00 7.504 618 671.56 7.499 554 670.38 7.486 460 667.81 7.457 63 666.06 7.438 42 665.25 7.428 39 664.63 7.422 36 664.31 7.418 34 663.38 7.408 32 661.25 7.384 38 657.44 7.341 302 656.25 7.328 355 655.44 7.319 292 654.25 7.306 309 649.38 7.251 582 648.19 7.238 544 647.38 7.229 603 646.25 7.216 500 642.63 7.176 50 639.81 7.144 33 639.44 7.140 33 638.69 7.132 30 637.13 7.115 33 634.44 7.084 55 631.69 7.054 687 631.38 7.050 719 627.63 7.008 54 627.19 7.004 55 623.63 6.964 888 619.69 6.920 50 619.00 6.912 51 618.69 6.909 50 617.63 6.897 59 615.63 6.874 335 612.63 6.841 33
in CDCl3
liquid film
