tert-Butyl diethylphosphonoacetate

HCID 2773685CAS 27784-76-5

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Grundinformationen

Standard-SMILES: CCOP(=O)(CC(=O)OC(C)(C)C)OCC
InChIKey: NFEGNISFSSLEGU-UHFFFAOYSA-N
Summenformel: C10H21O5P
Durchschnittliche Molmasse: 252,24 g/mol
Monoisotopische Masse: 252,1126604

Namen und Bezeichner

Bevorzugter Name: tert-Butyl diethylphosphonoacetate
IUPAC: tert-butyl 2-diethoxyphosphorylacetate
Englischer Name: tert-Butyl diethylphosphonoacetate
Summenformel: C10H21O5P
Molmasse: 252.24

Namen und Synonyme

27784-76-5tert-Butyl diethylphosphonoacetateDTXSID40378639T-BUTYL DIETHYL PHOSPHONOACETATERefChem:894656DTXCID40329666678-186-3695-158-6tert-butyl 2-(diethoxyphosphoryl)acetatetert-butyl 2-diethoxyphosphorylacetateDiethyl (Boc-methyl)phosphonateMFCD00075414

Weitere Namen anzeigen

tert-Butyl diethylphTert-buty diethylphosphonoacetatetert-Butyl diethylphosponoacetateTert-butyl diethylphosphonoactateTert-butyl diehylphosphonoacetateTert-butyl diethyl phosphonylacetate

tert-Butyl 2-(diethylphosphono)acetatet-butyl diethylphosphonoacetateC10H21O5Ptert-butyl (diethoxyphosphoryl)acetateACETIC ACID, 2-(DIETHOXYPHOSPHINYL)-, 1,1-DIMETHYLETHYL ESTERDiethylphosphonoacetic Acid tert-Butyl Estert-butyl (diethoxyphosphoryl)acetateDS-2306

Datenbank-Bezeichner

CAS: 27784-76-5
PubChem CID: 2773685
DTXSID: DTXSID40378639
EC Number: 678-186-3、695-158-6
Nikkaji: J449.954I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 61,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 8
Schwere Atome: 16
Formalladung: 0
Komplexität: 259

Physikochemische Eigenschaften

Siedepunkt: 100 · 100-103 °C/1.5 mmHg (lit.)
Dichte: 1.074 g/mL · 1.074 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.431(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Liquid
Wichte: 1.074 · 1.074
Farbe: Clear colorless
Wasserlöslichkeit: Not miscible or difficult to mix in water.
BRN: 2050126 · 2050126
InChI: InChI=1S/C10H21O5P/c1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h6-8H2,1-5H3
InChIKey: NFEGNISFSSLEGU-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CP(OCC)(OCC)=O
CAS Datenbank: 27784 · 27784-76-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Eye Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29319090
risk_code: 36/38
safety_code: 26-36-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendentert-Butyl diethylphosphonoacetate is used as a reactant for preparation of hydroxymethylated dihydroxyvitamin D3 analogs via Wittig-Horner approach, as potential antitumor agents, synthesis of phosphopeptide mimetic prodrugs targeted to Src homology 2 (SH2) domain of signal transducer and activator of transcription 3 (Stat 3) and bicyclic triaminophosphine-promoted stereoselective synthesis of a,-unsaturated esters, fluorides, and nitriles from aldehydes and ketones using Wadsworth-Emmons phosphonates