3-Chloroaniline(108-42-9) MS
Product Name3-Chloroaniline
CAS108-42-9
Molecular FormulaC6H6ClN
Molecular Weight127.57
InChIInChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKey PNPCRKVUWYDDST-UHFFFAOYSA-N
SmilesC1(N)=CC=CC(Cl)=C1
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MassMS-NW-8468 m-chloroaniline C6H6ClN (Mass of molecular ion: 127)
Source Temperature: 250 °C Sample Temperature: 140 °C Reservoir, 75 eV
28.0 3.5 37.0 2.2 38.0 4.2 39.0 9.0 40.0 1.3 41.0 3.9 42.0 1.4 44.5 1.3 45.5 5.0 50.0 2.1 51.0 1.8 52.0 4.1 61.0 2.0 62.0 3.3 63.0 7.5 63.5 2.7 64.0 7.2 65.0 30.5 66.0 3.9 73.0 2.8 74.0 1.3 75.0 2.3 90.0 2.3 91.0 6.9 92.0 21.9 93.0 1.8 99.0 4.8 100.0 9.9 101.0 2.4 102.0 3.2 126.0 1.6 127.0 100.0 128.0 7.5 129.0 31.9 130.0 2.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H6 Cl N 0.05 ml : 0.5 ml CDCl3 m-chloroaniline 
Assign. Shift(ppm)
A 7.003 B 6.686 C 6.589 D 6.463 E 3.66
Hz ppm Int.2809.08 7.029 514 2800.90 7.009 1000 2793.09 6.989 611 2677.61 6.700 450 2676.76 6.698 479 2675.66 6.696 504 2674.68 6.693 488 2669.68 6.681 405 2668.82 6.678 424 2667.72 6.676 468 2666.87 6.674 447 2635.50 6.595 598 2633.30 6.590 999 2631.23 6.584 596 2588.38 6.477 473 2587.40 6.475 472 2586.06 6.471 441 2585.21 6.469 446 2583.37 6.465 42 2582.28 6.462 44 2580.32 6.457 447 2579.35 6.455 451 2578.00 6.451 427 2577.15 6.449 424 1462.16 3.659 176 0.00 0.001 336
in CDCl3
CCl4 solution
liquid film
OXIDATION WITH PERBENZOIC ACID
