HuagongsheHuagongshe Chemistry Print Report · For research reference only
Diethyl phosphonomethanol
midbody · AURORA KA-1421 · intermediateobject · DIETHYL HYDROXYMETHYL · Tenofovir Impurity 83 · Diethyl Phosphonometanol · Diethyl phosphonomethanol · diethoxyphosphorylmethanol
Identifiers & Physical Properties
| CAS No. | 3084-40-0 |
|---|---|
| Molecular formula | C5H13O4P |
| Average molar mass | 168.13 g/mol |
| Monoisotopic mass | 168.05514553 g/mol |
| SMILES | CCOP(=O)(CO)OCC |
| InChIKey | RWIGWWBLTJLKMK-UHFFFAOYSA-N |
| PubChem CID | 76513 |
| EC No. | 221-391-6 |
| DTXSID | DTXSID6062838 |
Chemical & Physical Properties
| XLogP | -0.4 |
|---|---|
| Topological polar surface area | 55.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 5 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 115 |
| Physical Description | Liquid |
| Boiling point | 124-126 °C/3 mmHg (lit.) |
| Density | 1.14 g/mL at 25 °C (lit.) |
| Refractive index | n20/D 1.444(lit.) |
| Flash point | >230 °F |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Physical state | Viscous Liquid |
| pKa (acidity coefficient) | 13.00±0.10(Predicted) |
| Color | Clear colorless to yellow |
| Solubility | 500g/L at 20℃ |
| InChI | InChI=1S/C5H13O4P/c1-3-8-10(7,5-6)9-4-2/h6H,3-5H2,1-2H3 |
| InChIKey | RWIGWWBLTJLKMK-UHFFFAOYSA-N |
| SMILES | P(CO)(=O)(OCC)OCC |
| CAS DataBase Reference | 3084-40-0(CAS DataBase Reference) |
| FDA UNII | NR74SN9XT3 |
| NIST Chemistry Reference | Diethyl hydroxymethylphosphonate(3084-40-0) |
| EPA Substance Registry System | Phosphonic acid, (hydroxymethyl)-, diethyl ester (3084-40-0) |
| UNSPSC Code | 12352108 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
| Personal protective equipment (PPE) | Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 37/39-26-36-37 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29319090 |
| Storage class | 12 - Non Combustible Liquids |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 82.7% (43 of 52) of all reports.WarningH315 (15.4%): 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 52 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Phosphonic acid, P-(hydroxymethyl)-, diethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphonic acid, P-(hydroxymethyl)-, diethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 27-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32469 |
| Hazard Classes and Categories | Skin Irrit. 2 (15.4%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29319090 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 37/39-26-36-37 |
| Storage class | 12 - Non Combustible Liquids |
| GHS hazard statements | H315-H319-H335 |
| REACH registrations | Active |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
Applications & Uses
Uses
Diethyl hydroxymethylphosphonate acts as a reactant for synthesis of α And β-dialkoxyphosphoryl isothiocyanate used in antiproliferative studies, dendritic polyglycerol anions for L-selectin inhibition, phosphonates for anti-HIV-1 activity, homo and copolymers of phosphonated norbornenes, Mitsunobu reactions. It is involved in studies of FBPase inhibition by phosphonic acid-containing thaizoles.