4-Picoline-N-oxide(1003-67-4) IR2
Product Name4-Picoline-N-oxide
CAS1003-67-4
Molecular FormulaC6H7NO
Molecular Weight109.13
InChIInChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey IWYYIZOHWPCALJ-UHFFFAOYSA-N
SmilesC1[N+]([O-])=CC=C(C)C=1
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MassMS-NW-1264 4-methylpyridine 1-oxide C6H7NO (Mass of molecular ion: 109)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 3.4 26.0 3.0 27.0 12.3 28.0 5.8 29.0 1.1 30.0 1.7 37.0 2.4 38.0 4.9 39.0 29.3 40.0 5.7 41.0 6.7 42.0 1.4 44.0 1.5 49.0 1.2 50.0 8.0 51.0 14.3 52.0 7.9 53.0 27.8 54.0 14.1 55.0 1.4 61.0 1.0 62.0 2.0 63.0 4.9 64.0 2.7 65.0 13.7 66.0 14.4 67.0 3.6 77.0 7.6 78.0 3.5 80.0 9.2 81.0 8.0 82.0 2.5 91.0 4.5 92.0 10.3 93.0 30.5 94.0 2.1 108.0 9.1 109.0 100.0 110.0 7.2
parameter in CCl4
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1H NMR 300 MHz C6 H7 N O in CCl4 4-methylpyridine 1-oxide 
Parameter ppm Hz
D(A) 7.87 D(B) 6.97 J(A,A') 1.8 J(A,B) 6.4 J(A,B') 0.4 J(A',B) 0.4 J(A',B') 6.4 J(B,B') 2.8 D(C) 2.30 ABRAMOVITCH,R.A. & DAVIS,J.B. J.CHEM.SOC.B 1966, 1137 J(A,A') AND J(B,B') : CA.VALUE.
Hz ppm Int.2367.10 7.890 93 2364.51 7.882 902 2362.59 7.875 360 2359.57 7.865 366 2357.65 7.859 941 2355.00 7.850 100 2097.01 6.990 100 2094.41 6.981 941 2092.49 6.975 366 2089.48 6.965 360 2087.56 6.959 893 2084.91 6.950 92 689.98 2.300 1000
CCl4 solution
KBr disc
liquid film
nujol mull
ANION RADICAL, ELECTROLYSIS IN LIQ. AMMONIA, RT
