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Molecule
Diethyl P-(Iodomethyl)Phosphonate
CAS: 10419-77-9 · C5H12IO3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10419-77-9
- Molecular Formula
- C5H12IO3P
- Molecular Mass
- 278.03 g/mol
Identifiers
CAS Registry Number
10419-77-9
SMILES
CCOP(=O)(CI)OCC
InChI Key
PNFHTBDRPOJJTQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12IO3P/c1-3-8-10(7,5-6)9-4-2/h3-5H2,1-2H3
Names and Synonyms
- Diethyl P-(Iodomethyl)Phosphonate Common Name
- Phosphonic acid, P-(iodomethyl)-, diethyl ester Synonym
- Phosphonic acid, (iodomethyl)-, diethyl ester Synonym
- Diethyl P-(iodomethyl)phosphonate Synonym
- Diethyl (iodomethyl)phosphonate Synonym
- Diethyl iodomethanephosphonate Synonym
- 1-[Ethoxy(iodomethyl)phosphoryl]oxyethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.03 g/mol | CAS Common Chemistry |
| 278.026 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.6606 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(OCC)(OCC)CI | CAS Common Chemistry |
| InChI | InChI=1S/C5H12IO3P/c1-3-8-10(7,5-6)9-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PNFHTBDRPOJJTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-(iodomethyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.6450000000000014 | RDKit |
| 2.645 | RDKit | |
| 2.67 | chempirical lib | |
| Molar Refractivity | 49.74550000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 277.95687887400004 g/mol | RDKit |
| Boiling Point | 119-120 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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 = 278.03 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
