3-IODOPROPIONIC ACID(141-76-4) MS
Product Name3-IODOPROPIONIC ACID
CAS141-76-4
Molecular FormulaC3H5IO2
Molecular Weight199.98
InChIInChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
InChIKey KMRNTNDWADEIIX-UHFFFAOYSA-N
SmilesC(O)(=O)CCI
-
MassMS-NW-4975 3-iodopropionic acid C3H5IO2 (Mass of molecular ion: 200)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.8 15.0 1.7 18.0 2.9 25.0 2.0 26.0 14.0 27.0 55.3 28.0 18.6 29.0 38.5 30.0 1.0 31.0 3.3 32.0 1.7 42.0 5.8 43.0 8.8 44.0 3.1 45.0 36.1 46.0 1.0 53.0 1.3 55.0 13.8 56.0 1.0 72.0 6.4 73.0 100.0 74.0 3.8 127.0 17.3 128.0 21.8 141.0 1.3 155.0 8.3 200.0 30.8 201.0 1.2
90 MHz in D2O
400 MHz in DMSO-d6
-
1H NMR 89.56 MHz C3 H5 I O2 0.044 g : 0.5 ml D2O 3-iodopropionic acid 
Assign. Shift(ppm)
A 3.340 B 3.056 SOLVENT PEAK REMOVED
Hz ppm Int.308.13 3.441 352 306.38 3.421 406 302.31 3.376 505 300.69 3.358 682 299.94 3.350 984 294.88 3.293 928 293.75 3.280 990 279.25 3.119 1000 278.13 3.106 899 272.94 3.048 995 272.31 3.041 668 270.69 3.023 515 266.63 2.978 419 264.81 2.957 361
-
1H NMR 399.65 MHz C3 H5 I O2 0.039 g : 0.5 ml DMSO-d6 3-iodopropionic acid Assign. Shift(ppm)
A 3.303 B 2.904
Hz ppm Int.1327.04 3.321 456 1320.26 3.304 1000 1313.67 3.288 534 1167.50 2.922 534 1160.91 2.905 967 1154.13 2.888 449
in DMSO-d6
KBr disc
nujol mull
