METHYLENEDIPHOSPHONIC ACID(1984-15-2) MS
Product NameMETHYLENEDIPHOSPHONIC ACID
CAS1984-15-2
Molecular FormulaCH6O6P2
Molecular Weight176
InChIInChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)
InChIKey MBKDYNNUVRNNRF-UHFFFAOYSA-N
SmilesC(P(=O)(O)O)P(=O)(O)O
-
MassMS-NW-7086 methylenediphosphonic acid CH6O6P2 (Mass of molecular ion: 176)
Source Temperature: 250 °C Sample Temperature: 280 °C Direct, 75 eV
17.0 8.9 18.0 36.8 28.0 4.0 29.0 3.3 31.0 1.2 33.0 2.2 44.0 1.5 45.0 2.3 47.0 63.9 48.0 2.4 49.0 1.1 61.0 1.3 62.0 1.2 63.0 1.7 64.0 1.5 65.0 1.4 77.0 3.3 78.0 2.6 81.0 6.1 91.0 2.1 94.0 6.3 95.0 1.6 96.0 1.2 98.0 2.3 107.0 2.7 110.0 1.4 111.0 5.0 123.0 1.5 124.0 1.0 125.0 1.2 127.0 2.1 137.0 7.4 153.0 1.8 157.0 2.5 171.0 1.0 173.0 9.4 174.0 1.5 187.0 3.9 188.0 1.2 189.0 1.7 191.0 6.4 200.0 1.2 201.0 1.1 203.0 2.9 205.0 1.9 207.0 3.1 217.0 30.9 220.0 2.9 221.0 1.0 233.0 2.1 237.0 5.7 250.0 5.2 251.0 1.4 252.0 1.0 253.0 22.2 254.0 2.6 264.0 1.8 278.0 5.1 279.0 1.0 280.0 100.0 281.0 2.8 282.0 2.5
90 MHz in D2O
400 MHz in D2O
-
1H NMR 89.56 MHz C H6 O6 P2 0.051 g : 0.5 ml D2O methylenediphosphonic acid 
Assign. Shift(ppm)
B 2.527 J(B,P-31)=20.8HZ THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.247.25 2.761 494 244.06 2.726 29 226.44 2.529 1000 223.00 2.490 52 222.44 2.484 42 221.75 2.476 34 221.38 2.472 31 221.00 2.468 29 220.88 2.467 29 220.56 2.463 29 208.44 2.328 28 205.56 2.296 501
-
1H NMR 399.65 MHz C H6 O6 P2 0.042 g : 0.5 ml D2O methylenediphosphonic acid Assign. Shift(ppm)
A 2.525
Hz ppm Int.1030.15 2.578 508 1009.28 2.526 1000 1004.64 2.514 24 988.40 2.474 510
in D2O
KBr disc
nujol mull
