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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 180
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
- 酸解離定数(Pka)
- 3.48 · 3.48±0.10(Predicted)
- 比重
- 1.22 · 1.220
- 色
- 無色透明~黄色
- InChI
- InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)
- InChIKey
- DVQMPWOLBFKUMM-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CP(OCC)(OCC)=O
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
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
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
- ストレージクラス
- 10 - Combustible liquids
化学と産業
応用分野
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
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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