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Diethyl P-(Iodomethyl)Phosphonate
CAS: 10419-77-9 | C5H12IO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10419-77-9
Molecular Formula:
C5H12IO3P
Molecular Mass:
278.03 g/mol
Names and Synonyms:
Diethyl P-(Iodomethyl)Phosphonate
Phosphonic acid, P-(iodomethyl)-, diethyl ester
Phosphonic acid, (iodomethyl)-, diethyl ester
Diethyl P-(iodomethyl)phosphonate
Diethyl (iodomethyl)phosphonate
Diethyl iodomethanephosphonate
1-[Ethoxy(iodomethyl)phosphoryl]oxyethane
Identifiers:
SMILES:
CCOP(=O)(CI)OCC
InChI:
InChI=1S/C5H12IO3P/c1-3-8-10(7,5-6)9-4-2/h3-5H2,1-2H3
Key Properties
Boiling Point
119-120 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.66 g/cm³
CAS Common Chemistry
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 | 278.03 g/mol | CAS Common Chemistry |
| 278.026 g/mol | RDKit | |
| 277.95687887400004 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.6606 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 119-120 °C @ Press: 5 Torr | 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 |
| Molar Refractivity | 49.74550000000002 | RDKit |
