PHOSPHONOACETIC ACID(4408-78-0) IR1
Product NamePHOSPHONOACETIC ACID
CAS4408-78-0
Molecular FormulaC2H5O5P
Molecular Weight140.03
InChIInChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
InChIKey XUYJLQHKOGNDPB-UHFFFAOYSA-N
SmilesC(O)(=O)CP(O)(O)=O
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MassMS-IW-1025 phosphonoacetic acid C2H5O5P (Mass of molecular ion: 140)
Source Temperature: 210 °C Sample Temperature: 230 °C Direct, 75 eV
14.0 3.5 15.0 1.5 16.0 2.3 17.0 13.5 18.0 72.8 19.0 1.2 28.0 10.6 29.0 2.0 31.0 5.7 32.0 1.1 41.0 4.2 42.0 35.8 43.0 8.1 44.0 100.0 45.0 6.4 47.0 7.7 48.0 4.0 55.0 1.0 57.0 1.2 60.0 26.0 63.0 3.7 64.0 1.1 65.0 6.1 78.0 15.5 79.0 2.4 80.0 1.3 81.0 43.1 82.0 1.3 95.0 1.0 96.0 25.4 98.0 2.9 99.0 7.0 105.0 5.1 122.0 2.3 123.0 3.4
400 MHz in D2O
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1H NMR 399.65 MHz C2 H5 O5 P 0.040 g : 0.5 ml D2O phosphonoacetic acid 
Assign. Shift(ppm)
A 3.001 THE SOLVENT SIGNAL REMOVED
Hz ppm Int.1210.08 3.028 1000 1192.02 2.983 31 1188.72 2.975 994
in D2O
KBr disc
nujol mull
