3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 0 0 0 0 0 0999 V2000
-0.1345 0.0664 0.4295 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.3666 -0.7234 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0027 -1.0680 0.6453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4351 0.9855 -0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 0.8241 1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4861 0.0260 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 -1.8557 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 1.7451 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9103 0.5901 0.1286 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1877 0.7098 -1.5047 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2408 -0.6641 -1.0908 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6081 -2.4502 -0.8370 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8438 -1.2212 -1.2412 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2248 -2.5309 -0.1013 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4342 2.4683 0.2500 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4414 1.0890 -0.2812 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8625 2.2824 -1.4679 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
M ISO 8 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2
M ISO 1 17 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tris(trideuteriomethyl) phosphate
4.2 InChI
InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3/i1D3,2D3,3D3
4.3 InChIKey
WVLBCYQITXONBZ-GQALSZNTSA-N
4.4 Canonical SMILES
COP(=O)(OC)OC
4.5 Isomeric SMILES
[2H]C([2H])([2H])OP(=O)(OC([2H])([2H])[2H])OC([2H])([2H])[2H]
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)