Basic information
- Standard SMILES
COP(=O)(CC(C)=O)OC- InChIKey
UOWIYNWMROWVDG-UHFFFAOYSA-N- Molecular formula
- C5H11O4P
- Average molar mass
- 166.11 g/mol
- Monoisotopic mass
- 166.03949546
Names & identifiers
- Preferred name
- Dimethyl (2-oxopropyl)phosphonate
- IUPAC
- 1-dimethoxyphosphorylpropan-2-one
- English name
- Dimethyl acetylmethylphosphonate
- Molecular formula
- C5H11O4P
- Molecular weight
- 166.11
Names & synonyms
Dimethyl (2-oxopropyl)phosphonate4202-14-6Dimethyl acetonylphosphonateDTXSID90194846EINECS 224-110-5RefChem:588087Dimethyl 2oxopropylphosphonateDTXCID30117337224-110-5Dimethyl acetylmethylphosphonateDimethyl 2-oxopropylphosphonate1-dimethoxyphosphorylpropan-2-one
Show more names
DIMETHYL ACELABOTEST-BB LT00847718Dimethyl(2-oxopropyl)phosphDimethyl acetylmethylphosphoteDimethyl-(2-oxopropyl)phosphonatDimethyle(2-oxopropyl)phosphonate
MFCD00008769C5H11O4Pdimethyl(2-oxopropyl)phosphonate(2-Oxopropyl)phosphonic Acid Dimethyl EsterAcetonylphosphonic Acid Dimethyl EsterSCHEMBL107333Dimethyl-2-oxopropylphosphonateSTR03431
Database identifiers
- CAS
4202-14-6- PubChem CID
- 77872
- DTXSID
DTXSID90194846- EC Number
- 224-110-5
- Nikkaji
- J149.895I
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 157
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organophosphates, Other
LogP0.86
Vapor Pressure0.07 [mmHg]
Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Boiling point
- 76 · 76-79 °C3 mm Hg(lit.)
- Density
- 1.202 g/mL · 1.202 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.439(lit.)
- Flash point
- 200 °F · 200 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Difficult to mix.
- form
- Liquid
- color
- Clear colorless to light brown
- BRN
- 1766218 · 1766218
- InChI
- InChI=1S/C5H11O4P/c1-5(6)4-10(7,8-2)9-3/h4H2,1-3H3
- InChIKey
- UOWIYNWMROWVDG-UHFFFAOYSA-N
- SMILES
- P(CC(=O)C)(=O)(OC)OC
- CAS DataBase Reference
- 4202 · 4202-14-6(CAS DataBase Reference)
- NIST Chemistry Reference
- Dimethyl (2-oxopropyl)phosphonate(4202-14-6)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501 · P210e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xi
- Safety Statements
- 23 · 23-24/25
- WGK Germany
- 3 · 3
- F
- 10 · 10
- Hazard Note
- Irritant
- HS Code
- 29310095 · 29310095
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Dimethyl methylphosphonate, Diisopropyl methylphosphonate, and Diethyl ethylphosphonate.
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- hs_code
- 29310095
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501
Chemistry & industry
Applications
UsesDimethyl acetylmethylphosphonate is a Reagent used together with tosyl azide in a one-pot alkynylation of aldehydes.
Upstream & downstream products
Upstream raw materials
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Related reactions
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