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(ヒドロキシメチル)ホスホン酸ジエチル
ヒドロキシメチルホスホン酸ジエチル · (ヒドロキシメチル)ホスホン酸ジエチル · ジエチル(ヒドロキシメチル)ホスホナート · midbody · AURORA KA-1421 · intermediateobject · DIETHYL HYDROXYMETHYL · Tenofovir Impurity 83
識別子と物理属性
| CAS No. | 3084-40-0 |
|---|---|
| 分子式 | C5H13O4P |
| 平均分子量 | 168.13 g/mol |
| 単同位体質量 | 168.05514553 g/mol |
| SMILES | CCOP(=O)(CO)OCC |
| InChIKey | RWIGWWBLTJLKMK-UHFFFAOYSA-N |
| PubChem CID | 76513 |
| EC No. | 221-391-6 |
| DTXSID | DTXSID6062838 |
| 現地名 | (ヒドロキシメチル)ホスホン酸ジエチル |
化学・物理的性質
| XLogP | -0.4 |
|---|---|
| 極性表面積 | 55.8 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 5 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 115 |
| Physical Description | Liquid |
| 沸点 | 124-126 °C/3 mmHg (lit.) |
| 密度 | 1.14 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.444(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 外観・状態 | 粘性液体 |
| pKa（酸解離定数） | 13.00±0.10(Predicted) |
| 色 | 無色透明～黄色 |
| 溶解度 | 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 データベース | 3084-40-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Diethyl hydroxymethylphosphonate(3084-40-0) |
| EPAの化学物質情報 | Phosphonic acid, (hydroxymethyl)-, diethyl ester (3084-40-0) |
化学的特性
Clear colorless to yellow viscous liquid
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | 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%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29319090 |
| 危険文句（R） | 36/37/38 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 37/39-26-36-37 |
| 貯蔵分類 | 12 - Non Combustible Liquids |
用途
使用
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.