Pyrimidine(289-95-2) IR1
Product NamePyrimidine
CAS289-95-2
Molecular FormulaC4H4N2
Molecular Weight80.09
InChIInChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N
SmilesC1=NC=CC=N1
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MassMS-IW-3052 pyrimidine C4H4N2 (Mass of molecular ion: 80)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
25.0 1.8 26.0 27.5 27.0 2.5 28.0 5.8 38.0 1.7 39.0 1.6 50.0 1.2 51.0 7.6 52.0 15.5 53.0 38.3 54.0 1.5 79.0 3.9 80.0 100.0 81.0 5.4
parameter in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C4 H4 N2 3 wt% in CDCl3 pyrimidine 
Parameter ppm Hz
D(A) 9.26 D(B) 8.78 D(C) 7.36 J(A,B) 0.0 J(A,C) 1.5 J(B,C) 5.0 REDDY,G.S. ET AL. J.AM.CHEM.SOC. 84, 336 (1962) J(C-13,A):206.OHZ. J(C-13,B):181.8HZ. J(C-13,C):168.OHZ.
Hz ppm Int.2778.74 9.262 521 2777.26 9.258 523 2636.52 8.788 979 2631.54 8.772 1000 2213.71 7.379 136 2212.23 7.374 138 2208.73 7.362 263 2207.23 7.357 262 2203.72 7.346 132 2202.24 7.341 130
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1H NMR 399.65 MHz C4 H4 N2 0.05 ml : 0.5 ml CDCl3 pyrimidine Assign. Shift(ppm)
A 9.266 B 8.779 C 7.376
Hz ppm Int.3703.46 9.267 436 3524.02 8.818 28 3518.98 8.806 46 3511.35 8.787 1000 3506.32 8.774 969 3498.54 8.755 29 2954.10 7.392 311 2952.58 7.388 310 2949.07 7.380 554 2947.54 7.376 536 2944.03 7.367 282 2942.66 7.364 281
in CDCl3
liquid film
ANION RADICAL, ELECTROLYSIS IN LIQ. NH3, RT
