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Molecule
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
Identifiers
CAS Registry Number
33027-66-6
SMILES
CCOP1(F)=NP(F)(F)=NP(F)(F)=N1
InChI Key
CBTAIOOTRCAMBD-UHFFFAOYSA-N
InChI
InChI=1S/C2H5F5N3OP3/c1-2-11-14(7)9-12(3,4)8-13(5,6)10-14/h2H2,1H3
Names and Synonyms
- 2-Ethoxy-2,4,4,6,6-Pentafluoro-2Λ5,4Λ5,6Λ5-1,3,5,2,4,6-Triazatriphosphorine Systematic Name
- 2λ5,4λ5,6λ5-1,3,5,2,4,6-Triazatriphosphorine, 2-ethoxy-2,4,4,6,6-pentafluoro- Synonym
- 1,3,5,2,4,6-Triazatriphosphorine, 2-ethoxy-2,4,4,6,6-pentafluoro-2,2,4,4,6,6-hexahydro- Synonym
- 2-Ethoxy-2,4,4,6,6-pentafluoro-2λ5,4λ5,6λ5-1,3,5,2,4,6-triazatriphosphorine Synonym
- Phoslyte-E Synonym
- 2-Ethoxy-2,4,4,6,6-pentafluoro-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine Synonym
- Pentafluoro(ethoxy)cyclotriphosphazene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.99 g/mol | CAS Common Chemistry |
| 274.99399999999997 g/mol | RDKit | |
| 274.994 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 |
| 5.7226 | RDKit | |
| Molar Refractivity | 45.21 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 274.95656277000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 274.99 g/mol. Edit any field — others recompute live.
