3-Chloropropiophenone(936-59-4) MS
Product Name3-Chloropropiophenone
CAS936-59-4
Molecular FormulaC9H9ClO
Molecular Weight168.62
InChIInChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey KTJRGPZVSKWRTJ-UHFFFAOYSA-N
SmilesC(C1=CC=CC=C1)(=O)CCCl
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MassMS-NW-7294 3-chloropropiophenone C9H9ClO (Mass of molecular ion: 168)
Source Temperature: 200 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 2.6 50.0 4.0 51.0 11.4 55.0 1.6 63.0 1.5 74.0 1.5 75.0 1.1 76.0 1.8 77.0 38.9 78.0 3.2 105.0 100.0 106.0 7.7 132.0 1.9 133.0 4.8 168.0 2.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C9 H9 Cl O saturated in CDCl3 3-chloropropiophenone 
Assign. Shift(ppm)
A 7.95 B 7.57 C 7.48 D 3.92 E 3.46
Hz ppm Int.720.63 8.047 66 720.31 8.043 68 717.69 8.014 365 716.06 7.996 416 714.50 7.978 235 713.63 7.969 206 712.25 7.953 211 710.13 7.930 454 708.00 7.906 556 704.69 7.869 57 704.38 7.865 55 703.69 7.858 54 703.38 7.854 56 701.88 7.837 44 700.63 7.824 43 687.13 7.673 69 682.06 7.616 166 680.94 7.604 217 677.31 7.563 393 675.38 7.542 1000 673.31 7.518 425 668.06 7.460 443 662.38 7.396 143 361.19 4.033 48 359.13 4.010 255 357.94 3.997 261 356.06 3.976 67 351.25 3.922 800 348.44 3.891 72 347.88 3.885 81 345.44 3.858 524 344.75 3.850 494 342.31 3.823 44 319.38 3.567 46 316.13 3.530 507 315.44 3.523 486 313.69 3.503 80 313.13 3.497 77 312.75 3.493 81 309.63 3.458 771 306.00 3.417 65 304.94 3.405 59 302.94 3.383 251 301.81 3.370 226
in CDCl3
KBr disc
nujol mull
