Ifosfamide(3778-73-2) IR2
Product NameIfosfamide
CAS3778-73-2
Molecular FormulaC7H15Cl2N2O2P
Molecular Weight261.09
InChIInChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
InChIKey HOMGKSMUEGBAAB-UHFFFAOYSA-N
SmilesO1CCCN(CCCl)P1(=O)NCCCl
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MassMS-IW-4293 3-(2-chloroethyl)-2-(2-chloroethylamino)-3,4,5,6-tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide C7H15Cl2N2O2P (Mass of molecular ion: 260)
Source Temperature: 180 °C Sample Temperature: 130 °C Direct, 75 eV
27.0 2.9 28.0 3.9 30.0 1.9 36.0 2.9 41.0 7.2 42.0 8.6 43.0 1.5 44.0 2.0 47.0 1.1 54.0 1.2 55.0 1.2 56.0 5.9 63.0 2.4 65.0 1.3 68.0 1.9 70.0 15.6 78.0 1.0 80.0 1.1 81.0 2.0 82.0 1.0 90.0 1.0 92.0 4.4 94.0 1.8 106.0 2.8 108.0 1.4 118.0 4.0 120.0 4.7 121.0 1.1 126.0 1.0 134.0 33.4 135.0 1.9 136.0 1.6 147.0 1.1 154.0 5.3 156.0 2.4 175.0 5.9 182.0 2.3 183.0 3.3 185.0 1.0 189.0 1.1 211.0 100.0 212.0 7.4 213.0 32.7 214.0 2.4 225.0 1.2 260.0 1.6 262.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H15 Cl2 N2 O2 P 0.046 g : 0.5 ml CDCl3 3-(2-chloroethyl)-2-(2-chloroethylamino)-3,4,5,6-tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide 
Assign. Shift(ppm)
A *1 4.378 B *1 4.245 C 3.665 D 3.613 E 3.54 F 3.462 G 3.30 to 3.20 L 2.03 to 1.88 ASSIGNED BY C-H AND H-H COSY.
Hz ppm Int.1766.11 4.420 67 1762.45 4.410 72 1757.57 4.398 130 1755.00 4.392 133 1753.91 4.389 144 1751.34 4.383 114 1749.15 4.377 82 1746.46 4.370 207 1742.80 4.361 186 1738.04 4.349 103 1734.38 4.340 95 1715.09 4.292 74 1710.57 4.281 122 1705.81 4.269 91 1704.22 4.265 55 1699.10 4.252 120 1693.97 4.239 139 1689.58 4.228 68 1688.84 4.226 71 1687.99 4.224 55 1687.01 4.222 46 1682.86 4.211 82 1681.76 4.209 50 1678.59 4.201 43 1677.86 4.199 40 1477.17 3.697 31 1471.80 3.683 409 1471.19 3.682 379 1466.06 3.669 432 1464.36 3.665 812 1458.50 3.650 477 1458.01 3.649 480 1453.74 3.638 43 1450.20 3.629 488 1444.21 3.614 1000 1438.23 3.599 600 1422.61 3.560 45 1415.41 3.542 91 1404.17 3.514 165 1397.22 3.497 161 1389.77 3.478 221 1382.57 3.460 258 1375.37 3.442 225 1368.29 3.424 184 1361.08 3.406 89 1330.57 3.330 38 1324.95 3.316 51 1323.36 3.312 67 1322.02 3.308 139 1320.92 3.306 211 1319.58 3.302 184 1316.28 3.294 380 1313.96 3.288 374 1312.13 3.284 235 1310.55 3.280 369 1308.96 3.276 458 1306.64 3.270 262 1305.18 3.266 325 1303.96 3.263 449 1300.54 3.255 413 1299.68 3.253 435 1297.85 3.248 381 1294.68 3.240 261 1293.82 3.238 273 1291.99 3.233 239 1290.89 3.231 211 1289.18 3.226 106 1287.84 3.223 151 1285.89 3.218 176 1285.03 3.216 164 1283.69 3.213 92 1279.05 3.201 160 1277.34 3.197 43 1276.73 3.195 50 1273.07 3.186 77 803.96 2.012 31 799.93 2.002 36 798.58 1.999 59 797.36 1.996 48 794.31 1.988 61 793.33 1.986 80 790.04 1.977 106 787.23 1.970 72 785.64 1.966 143 784.79 1.964 142 781.86 1.957 150 780.64 1.954 186 779.30 1.950 157 776.61 1.944 183 775.51 1.941 231 771.36 1.931 155 770.51 1.928 163 766.36 1.918 74 765.38 1.916 70 761.35 1.906 50 756.23 1.893 34
in CDCl3
KBr disc
nujol mull
