(Diethoxyphosphinyl)acetic acid

HCID 36704CAS 3095-95-2

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Grundinformationen

Standard-SMILES: CCOP(=O)(CC(=O)O)OCC
InChIKey: DVQMPWOLBFKUMM-UHFFFAOYSA-N
Summenformel: C6H13O5P
Durchschnittliche Molmasse: 196,14 g/mol
Monoisotopische Masse: 196,05006015

Namen und Bezeichner

Bevorzugter Name: (Diethoxyphosphinyl)acetic acid
IUPAC: 2-diethoxyphosphorylacetic acid
Englischer Name: Diethylphosphonoacetic acid
Summenformel: C6H13O5P
Molmasse: 196.14

Namen und Synonyme

3095-95-2DIETHYL PHOSPHONOACETATE(Diethoxyphosphinyl)acetic acidNSC-2722816L31G8862ZRefChem:1050847608-560-32-(Diethoxyphosphoryl)acetic acidDiethylphosphonoacetic acid2-diethoxyphosphorylacetic acidDiethyl CarboxymethylphosphonateAcetic acid, 2-(diethoxyphosphinyl)-

Weitere Namen anzeigen

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%

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 72,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 12
Formalladung: 0
Komplexität: 180

Physikochemische Eigenschaften

Siedepunkt: 150 °C/0.05 · 150 °C/0.05 mmHg (lit.)
Dichte: 1.22 g/mL · 1.220 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.445(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Viscous Liquid
pka: 3.48 · 3.48±0.10(Predicted)
Wichte: 1.22 · 1.220
Farbe: Clear colorless to yellow
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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 06-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/5850

Hazard Classes and CategoriesAcute Tox. 4 (87.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 37/39-26
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungDiethylphosphonoacetic 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].

VerwendenDiethylphosphonoacetic 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.