6-(Chloromethyl)uracil(18592-13-7) IR2
Product Name6-(Chloromethyl)uracil
CAS18592-13-7
Molecular FormulaC5H5ClN2O2
Molecular Weight160.56
InChIInChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10)
InChIKey VCFXBAPEXBTNEA-UHFFFAOYSA-N
SmilesC1(=O)NC(CCl)=CC(=O)N1
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MassMS-NW-7262 6-chloromethyl-2,4(1H,3H)-pyrimidinedione C5H5ClN2O2 (Mass of molecular ion: 160)
Source Temperature: 170 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 3.1 18.0 13.3 26.0 4.0 27.0 6.3 28.0 7.2 36.0 1.4 37.0 1.4 38.0 3.0 39.0 5.4 40.0 6.0 41.0 8.8 42.0 4.3 43.0 2.4 44.0 2.3 49.0 2.6 51.0 1.9 52.0 5.4 53.0 2.1 54.0 2.3 55.0 7.6 61.0 2.4 67.0 2.4 68.0 100.0 69.0 4.4 70.0 2.3 76.0 3.7 78.0 1.2 88.0 1.2 97.0 4.8 117.0 44.1 118.0 3.0 119.0 14.3 120.0 1.0 125.0 2.1 126.0 1.5 160.0 48.0 161.0 3.4 162.0 15.3 163.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C5 H5 Cl N2 O2 0.041 g : 0.5 ml DMSO-d6 6-chloromethyl-2,4(1H,3H)-pyrimidinedione 
Assign. Shift(ppm)
A 11.1 B 5.689 C 4.392
Hz ppm Int.4454.06 11.145 313 2273.65 5.690 305 1755.65 4.393 1000
in DMSO-d6
KBr disc
nujol mull
