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2-Ethoxy-2,4,4,6,6-Pentafluoro-2Λ5,4Λ5,6Λ5-1,3,5,2,4,6-Triazatriphosphorine
CAS: 33027-66-6 | C2H5F5N3OP3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33027-66-6
Molecular Formula:
C2H5F5N3OP3
Molecular Mass:
274.99 g/mol
Names and Synonyms:
2-Ethoxy-2,4,4,6,6-Pentafluoro-2Λ5,4Λ5,6Λ5-1,3,5,2,4,6-Triazatriphosphorine
2λ5,4λ5,6λ5-1,3,5,2,4,6-Triazatriphosphorine, 2-ethoxy-2,4,4,6,6-pentafluoro-
1,3,5,2,4,6-Triazatriphosphorine, 2-ethoxy-2,4,4,6,6-pentafluoro-2,2,4,4,6,6-hexahydro-
2-Ethoxy-2,4,4,6,6-pentafluoro-2λ5,4λ5,6λ5-1,3,5,2,4,6-triazatriphosphorine
Phoslyte-E
2-Ethoxy-2,4,4,6,6-pentafluoro-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine
Pentafluoro(ethoxy)cyclotriphosphazene
Identifiers:
SMILES:
CCOP1(F)=NP(F)(F)=NP(F)(F)=N1
InChI:
InChI=1S/C2H5F5N3OP3/c1-2-11-14(7)9-12(3,4)8-13(5,6)10-14/h2H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.99 g/mol | CAS Common Chemistry |
| 274.99399999999997 g/mol | RDKit | |
| 274.95656277000006 g/mol | RDKit | |
| Canonical SMILES | FP=1(F)N=P(F)(F)N=P(F)(N1)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C2H5F5N3OP3/c1-2-11-14(7)9-12(3,4)8-13(5,6)10-14/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CBTAIOOTRCAMBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethoxy-2,4,4,6,6-pentafluoro-2λ5,4λ5,6λ5-1,3,5,2,4,6-triazatriphosphorine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.31 Ų | RDKit |
| LogP | 5.722600000000002 | RDKit |
| Molar Refractivity | 45.21 | RDKit |
