Basic information
- CAS
1067-74-9- Standard SMILES
CCOP(=O)(CC(=O)OC)OCC- InChIKey
CTSAXXHOGZNKJR-UHFFFAOYSA-N- Molecular formula
- C7H15O5P
- Average molar mass
- 210.16 g/mol
- Monoisotopic mass
- 210.06571021
Names & identifiers
- Preferred name
- Methyl diethylphosphonoacetate
- IUPAC
- methyl 2-diethoxyphosphorylacetate
- English name
- Methyl diethylphosphonoacetate
- Molecular formula
- C7H15O5P
- Molecular weight
- 210.16
Names & synonyms
Methyl diethylphosphonoacetate1067-74-9Acetic acid, (diethoxyphosphinyl)-, methyl esterEINECS 213-938-2methyl (diethylphosphono)acetateNSC 147757DTXSID50147732RefChem:817722DTXCID6070223Diethyl methoxycarbonylmethanephosphonate213-938-2methyl 2-(diethoxyphosphoryl)acetate
Show more names
POMEdiethyl methoxycarbonylmethyl phosphonateAPAZ-027LABOTEST-BB LT00452673Mirogabalin Impurity 59Methyl 2-(diethoxyphosphoryl)
methyl 2-diethoxyphosphorylacetateC7H15O5PMethyl (diethoxyphosphoryl)acetateMFCD00009081DiethylmethylphosphonoacetateDiethylphosphonoacetic Acid Methyl Ester(Methoxycarbonylmethyl) diethoxyphosphine oxideMethyl P,P-diethylphosphonoacetate
Database identifiers
- CAS
1067-74-9- PubChem CID
- 66113
- DTXSID
DTXSID50147732- EC Number
- 213-938-2
- Nikkaji
- J21.052H
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 127 · 127-131 °C9 mm Hg(lit.)
- Density
- 1.145 g/mL · 1.145 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.433(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Miscible with tetrahydrofuran.
- form
- Liquid
- color
- Clear colorless to faint yellow
- BRN
- 1782397 · 1782397
- InChI
- InChI=1S/C7H15O5P/c1-4-11-13(9,12-5-2)6-7(8)10-3/h4-6H2,1-3H3
- InChIKey
- CTSAXXHOGZNKJR-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)CP(OCC)(OCC)=O
- CAS DataBase Reference
- 1067 · 1067-74-9(CAS DataBase Reference)
- NIST Chemistry Reference
- Acetic acid, phosphono-, p,p-diethyl c-methyl ester(1067-74-9)
- UNSPSC Code
- 12352108 · 12352108
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationDiethyl methoxycarbonylmethanephosphonate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29310095
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Applications
UsesMethyl diethylphosphonoacetate is used as a reagent in the preparation of allylic fluorides compounds and in regioselective Diels-Alder reactions. It also serves as a reactant in the preparation of substituted thiophenes and furans, which finds application in type 2 diabetes treatment. Further, it acts as a precursor in the synthesis of pyridone alkaloids and immunosuppressive cyclopentanediol derivatives. In addition to this, it is utilized in the modification of botulinum neurotoxin serotype A protease inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
56 records
Compound notes
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