Diethyl 2-oxo-2-phenylethylphosphonate
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Basic information
- CAS
3453-00-7- Standard SMILES
CCOP(=O)(CC(=O)c1ccccc1)OCC- InChIKey
HPEVTTNSIPGLEL-UHFFFAOYSA-N- Molecular formula
- C12H17O4P
- Average molar mass
- 256.23 g/mol
- Monoisotopic mass
- 256.08644602
Names & identifiers
- Preferred name
- Diethyl 2-oxo-2-phenylethylphosphonate
- IUPAC
- 2-diethoxyphosphoryl-1-phenylethanone
- English name
- DIETHYL (2-OXO-2-PHENYLETHYL)PHOSPHONATE
- Molecular formula
- C12H17O4P
- Molecular weight
- 256.23
Names & synonyms
3453-00-7Diethyl 2-oxo-2-phenylethylphosphonateDiethyl phenacyl phosphonate59Y643H9ZENSC-648426DTXSID60188075RefChem:1083483DTXCID90110566Diethyl (2-oxo-2-phenylethyl)phosphonate2-diethoxyphosphoryl-1-phenylethanoneDiethyl PhenacylphosphonateDiethyl Benzoylmethylphosphonate
Show more names
AIDS139382DIETHYL(2-OXO-2-PHENYL)PHOSPHONATEα-(Diethoxyphosphinyl)acetophenone2-(Diethoxyphosphoryl)acetophenonediethyl (2-oxo-2-phenethyl)phosphonate
MFCD000153422-diethoxyphosphoryl-1-phenyl-ethanoneNSC648426NSC 648426(2-Oxo-2-phenylethyl)phosphonic Acid Diethyl EsterUNII-59Y643H9ZEBP-12945CS-0037093
Database identifiers
- CAS
3453-00-7- PubChem CID
- 372803
- DTXSID
DTXSID60188075- UNII
- 59Y643H9ZE
- Nikkaji
- J428.570K
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Boiling point
- 192 · 192-193 °C/11 mmHg (lit.)
- Density
- 1.179 g/mL · 1.179 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.513(lit.)
- Flash point
- 230 °F · >230 °F
- form
- clear liquid
- color
- White to Yellow to Green
- InChI
- 1S/C12H17O4P/c1-3-15-17(14,16-4-2)10-12(13)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
- InChIKey
- HPEVTTNSIPGLEL-UHFFFAOYSA-N
- SMILES
- CCOP(=O)(CC(=O)c1ccccc1)OCC
- CAS DataBase Reference
- 3453 · 3453-00-7
- FDA UNII
- 59 Y643H9ZE · 59Y643H9ZE
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2931499090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
UsesReactant involved in:Asymmetric Michael addition of β-oxo phosphonates to nitro olefinsGem-chlorofluorination of keto phosphonates with subsequent functionalization of the productsCyclocondensation reactions to produce arylphosphonatesDiazo transfer reactions for synthesis of diazo-phosphonyl compoundsHorner-Wadsworth-Emmons reactionsInverse-electron-demand Diels-Alder reactions
Suppliers
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Related reactions
7 records
Compound notes
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