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Molecule
Phosphinecarboxylic Acid, 1,1-Diethoxy-, Ethyl Ester, 1-Oxide
CAS: 1474-78-8 · C7H15O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1474-78-8
- Molecular Formula
- C7H15O5P
- Molecular Mass
- 210.17 g/mol
Identifiers
CAS Registry Number
1474-78-8
SMILES
CCOC(=O)P(=O)(OCC)OCC
InChI Key
NOJFJZZMRDSOLM-UHFFFAOYSA-N
InChI
InChI=1S/C7H15O5P/c1-4-10-7(8)13(9,11-5-2)12-6-3/h4-6H2,1-3H3
Names and Synonyms
- Phosphinecarboxylic Acid, 1,1-Diethoxy-, Ethyl Ester, 1-Oxide Systematic Name
- Phosphinecarboxylic acid, 1,1-diethoxy-, ethyl ester, 1-oxide Synonym
- Formic acid, phosphono-, triethyl ester Synonym
- Phosphinecarboxylic acid, diethoxy-, ethyl ester, oxide Synonym
- Diethyl (ethoxycarbonyl)phosphonate Synonym
- Diethyl carbethoxyphosphonate Synonym
- Triethyl carboxyphosphonate Synonym
- Ethyl diethylphosphonoformate Synonym
- Triethyl phosphonoformate Synonym
- NSC 108684 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.17 g/mol | CAS Common Chemistry |
| 210.16599999999997 g/mol | RDKit | |
| 210.166 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0450 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)P(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15O5P/c1-4-10-7(8)13(9,11-5-2)12-6-3/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NOJFJZZMRDSOLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphinecarboxylic acid, 1,1-diethoxy-, ethyl ester, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83000000000001 Ų | RDKit |
| 61.83 Ų | RDKit | |
| LogP | 2.4090000000000007 | RDKit |
| 2.409 | RDKit | |
| Molar Refractivity | 47.880500000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 210.06571021 g/mol | RDKit |
| Boiling Point | 122.5-123.0 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| 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.
External Resources
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MW = 210.17 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15O5P.
