4-TRIFLUOROACETYL-3-METHYL-1-PHENYL-5-PYRAZOLONE(1691-93-6) 1H NMR
Product Name4-TRIFLUOROACETYL-3-METHYL-1-PHENYL-5-PYRAZOLONE
CAS1691-93-6
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21
InChIInChI=1S/C12H9F3N2O2/c1-7-9(10(18)12(13,14)15)11(19)17(16-7)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey VXIIAPOORVGKBU-UHFFFAOYSA-N
SmilesN1=C(C)C(C(C(F)(F)F)=O)C(=O)N1C1=CC=CC=C1
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MassMS-IW-1758 3-methyl-1-phenyl-4-trifluoroacetyl-5-pyrazolone C12H9F3N2O2 (Mass of molecular ion: 270)
Source Temperature: 150 °C Sample Temperature: 100 °C Direct, 75 eV
27.0 1.5 28.0 1.7 38.0 1.5 39.0 5.3 41.0 1.1 42.0 2.4 50.0 2.0 51.0 9.4 52.0 1.8 63.0 2.0 64.0 3.7 65.0 7.9 66.0 3.1 67.0 9.4 68.0 1.0 69.0 3.3 77.0 20.2 78.0 2.6 91.0 10.2 92.0 11.1 93.0 4.7 100.0 1.7 100.5 2.1 104.0 2.5 105.0 1.5 106.0 1.2 127.0 2.0 130.0 2.1 131.0 1.7 132.0 2.0 133.0 3.1 135.0 3.4 160.0 1.3 173.0 1.7 200.0 2.8 201.0 92.2 202.0 11.9 203.0 1.1 269.0 1.1 270.0 100.0 271.0 14.0 272.0 1.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H9 F3 N2 O2 0.032 g : 0.5 ml DMSO-d6 3-methyl-1-phenyl-4-trifluoroacetyl-5-pyrazolone 
Assign. Shift(ppm)
A 8. B 7.664 C 7.496 D 7.319 E 2.446
Hz ppm Int.3068.60 7.679 147 3067.38 7.676 188 3065.31 7.670 65 3061.77 7.662 66 3060.79 7.659 113 3059.81 7.657 213 3058.72 7.654 205 3056.52 7.648 41 3003.30 7.515 139 3001.22 7.510 56 2997.92 7.502 39 2995.73 7.496 189 2995.00 7.495 169 2989.14 7.480 56 2987.30 7.475 141 2933.11 7.340 42 2931.88 7.337 83 2930.79 7.334 52 2926.03 7.322 44 2924.44 7.318 120 2922.97 7.314 49 2918.21 7.302 34 2917.11 7.300 57 2915.89 7.297 35 977.54 2.446 1000
in DMSO-d6
KBr disc
nujol mull
