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Diethyl P-(2-Bromoethyl)Phosphonate
CAS: 5324-30-1 | C6H14BrO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5324-30-1
Molecular Formula:
C6H14BrO3P
Molecular Mass:
245.05 g/mol
Names and Synonyms:
Diethyl P-(2-Bromoethyl)Phosphonate
Phosphonic acid, P-(2-bromoethyl)-, diethyl ester
Phosphonic acid, (2-bromoethyl)-, diethyl ester
Diethyl P-(2-bromoethyl)phosphonate
(2-Bromoethyl)phosphonic acid diethyl ester
Diethyl (2-bromoethyl)phosphonate
O,O-Diethyl (2-bromoethyl)phosphonate
NSC 119421
NSC 2672
Diethyl bromoethylphosphonate
1-Bromo-2-diethoxyphosphoryl-ethane
1-Bromo-2-diethoxyphosphorylethane
Identifiers:
SMILES:
CCOP(=O)(CCBr)OCC
InChI:
InChI=1S/C6H14BrO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
101 °C @ Press: 0.8 Torr
CAS Common Chemistry
Density
1.02 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 | 245.05 g/mol | CAS Common Chemistry |
| 245.05299999999997 g/mol | RDKit | |
| 243.986393038 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0154 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 101 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H14BrO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PINITSMLVXAASM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-(2-bromoethyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.647400000000001 | RDKit |
| Molar Refractivity | 49.51950000000003 | RDKit |
