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Molecule
Diethyl P-(2-Bromoethyl)Phosphonate
CAS: 5324-30-1 · C6H14BrO3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5324-30-1
- Molecular Formula
- C6H14BrO3P
- Molecular Mass
- 245.05 g/mol
Identifiers
CAS Registry Number
5324-30-1
SMILES
CCOP(=O)(CCBr)OCC
InChI Key
PINITSMLVXAASM-UHFFFAOYSA-N
InChI
InChI=1S/C6H14BrO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3
Names and Synonyms
- Diethyl P-(2-Bromoethyl)Phosphonate Synonym
- Phosphonic acid, P-(2-bromoethyl)-, diethyl ester Synonym
- Phosphonic acid, (2-bromoethyl)-, diethyl ester Synonym
- Diethyl P-(2-bromoethyl)phosphonate Synonym
- (2-Bromoethyl)phosphonic acid diethyl ester Synonym
- Diethyl (2-bromoethyl)phosphonate Synonym
- O,O-Diethyl (2-bromoethyl)phosphonate Synonym
- NSC 119421 Synonym
- NSC 2672 Synonym
- Diethyl bromoethylphosphonate Synonym
- 1-Bromo-2-diethoxyphosphoryl-ethane Synonym
- 1-Bromo-2-diethoxyphosphorylethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.05 g/mol | CAS Common Chemistry |
| 245.05299999999997 g/mol | RDKit | |
| 245.053 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0154 g/cm3 @ 20 °C | 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 |
| 2.6474 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 49.51950000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 243.986393038 g/mol | RDKit |
| Boiling Point | 101 °C @ 0.8 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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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 = 245.05 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
