tert-Butyl Dimethylphosphonoacetate

HCID 4564495CAS 62327-21-3

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Grundinformationen

Standard-SMILES: COP(=O)(CC(=O)OC(C)(C)C)OC
InChIKey: SAZYDWOWLRDDRQ-UHFFFAOYSA-N
Summenformel: C8H17O5P
Durchschnittliche Molmasse: 224,19 g/mol
Monoisotopische Masse: 224,08136027

Namen und Bezeichner

Bevorzugter Name: tert-Butyl Dimethylphosphonoacetate
IUPAC: tert-butyl 2-dimethoxyphosphorylacetate
Englischer Name: tert-Butyl 2-(dimethoxyphosphoryl)acetate
Summenformel: C8H17O5P
Molmasse: 224.19

Namen und Synonyme

tert-butyl dimethylphosphonoacetateRefChem:894657629-650-962327-21-3tert-Butyl 2-(dimethoxyphosphoryl)acetatetert-Butyl O,O-dimethylphosphonoacetatetert-Butyl P,P-dimethylphosphonoacetateTert-butyl 2-dimethoxyphosphorylacetateMFCD00042939Tert-butyl (dimethoxyphosphoryl)acetateSCHEMBL421908tert-butyldimethylphosphonoacetate

Weitere Namen anzeigen

MRIO-005P,P-dimethyLEthephon Impurity 26Dimethyl (Boc-methyl)phosphonateTert-butyl dimethylphosphonoactatetert-Butyl 2-(dimethoxyphosphoryl)

DTXSID00404307AKOS015900253CS-W019393SY045276dimethylphosphonoacetic acid tert-butyl esterBCP24437Acetic acid, (dimethoxyphosphinyl)-, 1,1-dimethylethyl estert-Butyl dimethylphosphonoacetate

Datenbank-Bezeichner

CAS: 62327-21-3
PubChem CID: 4564495
DTXSID: DTXSID00404307
EC Number: 629-650-9
Nikkaji: J1.225.500D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 61,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 14
Formalladung: 0
Komplexität: 235

Physikochemische Eigenschaften

Siedepunkt: 86 · 86-87 °C0.02 mm Hg(lit.)
Dichte: 1.131 g/mL · 1.131 g/mL at 20 °C(lit.)
Brechungsindex: 20 · n20/D 1.434
Flammpunkt: 110 · 110 ºC
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
BRN: 4861886 · 4861886
InChI: InChI=1S/C8H17O5P/c1-8(2,3)13-7(9)6-14(10,11-4)12-5/h6H2,1-5H3
InChIKey: SAZYDWOWLRDDRQ-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CP(OC)(OC)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 9-23
wgk: 3
hs_code: 2931.39.0030
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for:Preparation of phosphonate terminated PPH dendrimers as anti-HIV-1 agentsPreparation of monodehydro diketopiperazines from ketoacyl amino acid amides via acid-catalyzed cyclizationPreparation of α,β-unsaturated esters for use in the guanidine-catalyzed oxa-Michael additionPreparation of myxopyronin B and desmethyl myxopyronin B analogs, with antibacterial activity and inhibitory activity against bacterial RNA polymeraseAllylation and subsequent ring-closing metathesis in presence of Grubbs′ catalyst or intramolecular rhodium-catalyzed cyclopropanation reactions