ジエトキシホスフィニル酢酸

(Diethoxyphosphinyl)acetic acid

HCID 36704CAS 3095-95-2

基本情報

標準SMILES
CCOP(=O)(CC(=O)O)OCC
InChIKey
DVQMPWOLBFKUMM-UHFFFAOYSA-N
分子式
C6H13O5P
平均分子量
196.14 g/mol
単同位体質量
196.05006015

名称と識別子

優先名称
(Diethoxyphosphinyl)acetic acid
IUPAC
2-diethoxyphosphorylacetic acid
現地名
ジエトキシホスフィニル酢酸
英語名
Diethylphosphonoacetic acid
分子式
C6H13O5P
分子量
196.14

名称と別名

3095-95-2DIETHYL PHOSPHONOACETATE(Diethoxyphosphinyl)acetic acidNSC-2722816L31G8862ZRefChem:1050847608-560-32-(Diethoxyphosphoryl)acetic acidDiethylphosphonoacetic acid2-diethoxyphosphorylacetic acidDiethyl CarboxymethylphosphonateAcetic acid, 2-(diethoxyphosphinyl)-
名称をさらに表示
2-(ジエトキシホスフィニル)酢酸(ジエトキシホスフィニル)酢酸ジエトキシホスフィニル酢酸ジエチルホスホノ酢酸(ジエトキシホスフィノイル)酢酸NSC 272281Diethyl sulfonic acidVenadaparib Impurity 39Mirogabalin Impurity 60acetyl diethyl phosphateDiethylphosphoacetic acid2-diethoxyphosphorylacetate(diethoxyphosphoryl)acetate
MFCD00192032(Diethoxyphosphoryl)acetic acid2-(Diethoxyphosphinyl)acetic acidAcetic acid, (diethoxyphosphinyl)-diethoxyphosphorylacetic acidNSC2722812-(diethyl phosphono)acetic acidDiethylphosphonoacetic acid, 95%

データベース識別子

CAS
3095-95-2
PubChem CID
36704
DTXSID
DTXSID10953093
UNII
6L31G8862Z
EC Number
608-560-3
Nikkaji
J80.636F

物性

構造計算による物性

XLogP
-0.2
極性表面積
72.8 Ų
水素結合供与体数
1
水素結合受容体数
5
回転可能結合数
6
重原子数
12

物理化学的性質

沸点
150 °C/0.05 · 150 °C/0.05 mmHg (lit.)
比重(密度)
1.22 g/mL · 1.220 g/mL at 25 °C (lit.)
屈折率
20 · n20/D 1.445(lit.)
闪点
230 °F · >230 °F
貯蔵温度
Keep in dark place,Sealed in dry,Room Temperature
外見
粘性液体

化学的性質

化学的特性clear colorless to yellow viscous liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (87.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationStatus: Active Update: 06-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/5850
Hazard Classes and CategoriesAcute Tox. 4 (87.8%)

安全データ

wgk
3
hs_code
29319090
risk_code
22-36/37/38
hazard_code
Xn
safety_code
37/39-26
Hazard Classifications
Acute Tox. 4 Oral

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明Diethylphosphonoacetic Acid (DPA) is a Horner-Wadsworth-Emmons (HWE) reagent. The mixed anhydride of trifluoroacetic acid—diethylphosphonoacetic acid Treat a 21-hydroxy-20-keto steroid leads directly to cardenolides by an intramolecular Horner-Emmons reaction. It could also used as a dummy template to prepare a molecularly imprinted polymer for use as an artificial receptor for organophosphorus pesticides (OPPs)[1-3].

使用Diethylphosphonoacetic Acid is a reagent that is used for enantioselective preparation of α-phosphoryl-α,β-unsatd.-δ-aryl-δ-lactones from nonracemic β-hydroxyaldehydes and their conversion to α-methylene-δ-aryl-δ-lactones.

調製方法 · 1 件

Diethylphosphonoacetic acid is synthesised using triethyl phosphonoacetate as a raw material by chemical reaction. The specific synthesis steps are as follows:After dissolving triethyl phosphonoacetate (1.7 g, 7.5 mmol) in ethanol / water (15 mL ie 14: 1) at room temperature, potassium hydroxide (424.2 mg, 7.56 mmol, ) 6597-4400) was added and stirred at room temperature. The reaction was neutralized with 1N HCl to pH 4, the ethanol was removed by distillation under reduced pressure, diluted with chloroform (20 mL), washed with water (10 mL) and saturated brine (10 mL). The separated organic layer was dried over anhydrous sodium sulfate, filtered and distilled under reduced pressure to obtain 2-(diethoxyphosphoryl)acetic acid 4 (1.48 gm, 100percent).

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関連反応

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