Di-tert-butyl (chloromethyl) phosphate

HCID 11701630

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Grundinformationen

CAS: 229625-50-7
Standard-SMILES: CC(C)(C)OP(=O)(OCCl)OC(C)(C)C
InChIKey: LNJAJHJFSKUCIR-UHFFFAOYSA-N
Summenformel: C9H20ClO4P
Durchschnittliche Molmasse: 258,68 g/mol
Monoisotopische Masse: 258,07877343

Namen und Bezeichner

Bevorzugter Name: Di-tert-butyl (chloromethyl) phosphate
IUPAC: ditert-butyl chloromethyl phosphate
Englischer Name: Di-tert-butyl Chloromethyl Phosphate
Summenformel: C9H20ClO4P
Molmasse: 258.68

Namen und Synonyme

di-tert-butyl (chloromethyl) phosphateRefChem:586098695-516-1Di-tert-butyl Chloromethyl Phosphate229625-50-7ditert-butyl chloromethyl phosphatePhosphoric acid, chloromethyl bis(1,1-dimethylethyl) esterMFCD12165895C9H20ClO4Pchloromethyl di-tert-butyl phosphateDi-tert-butyl ChloromethylPhosphate (stabilized with K2CO3)PHOSPHORIC ACI DI-T-BUTYL EXTER CHLOROMETHYL ESTER

Weitere Namen anzeigen

Phosphoric acid di-tert-butyl chloromethyl esterFostemsavir-SMFoscarbidopa Impurity 20ditetrabutyl chloromethyl phosphatePHOSPHORIC ACID DERIVATIVE229625-50-7Di-tert-butyl chloromethyl phosphate 95%Di tertiary butyl chloromethyl phosphite

43LLC5MM9BSCHEMBL194036di-t-butyl chloromethylphosphatedi-t-butyl chloromethyl phosphatedi-tert-butylchloromethylphosphateDTXSID20470842LNJAJHJFSKUCIR-UHFFFAOYSA-Ndi tert-butyl chloromethyl phosphate

Datenbank-Bezeichner

CAS: 229625-50-7
PubChem CID: 11701630
DTXSID: DTXSID20470842
UNII: 43LLC5MM9B
EC Number: 695-516-1
Nikkaji: J1.721.732A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 44,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 15
Formalladung: 0
Komplexität: 221

Physikochemische Eigenschaften

Siedepunkt: 272.9 · 272.9±23.0 °C(Predicted)
Dichte: 1.115 · 1.115±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Benzene (Slightly), Methanol (Slightly)
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow
Stabilität: Moisture Sensitive
InChI: InChI=1S/C9H20ClO4P/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h7H2,1-6H3
InChIKey: LNJAJHJFSKUCIR-UHFFFAOYSA-N
SMILES: P(OC(C)(C)C)(OC(C)(C)C)(OCCl)=O
CAS Datenbank: 229625 · 229625-50-7

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.8%): 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 46 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheitsdaten

hs_code: 29199000
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36/37

Chemie und Industrie

Anwendungen · 3 Einträge

BeschreibungDi-tert-butyl Chloromethyl Phosphate has become one of the most common reagents to prepare phosphon-oxymethyl pro-drugs, generally by direct alkylation of hydroxyl or amino groups. Its synthesis was first reported in 1999 via a reaction of di-tert-butyl tetramethylammonium phosphate with chloroiodomethane. This approach required the use of the corresponding tetramethylammonium phosphate and a vast excess (>11 equiv) of chloroiodomethane to minimize the formation of tetra-tert-butyl methylene bisphosphate[1].

VerwendenUsed as an intermediate for laboratory research.

VerwendenThe prodrug was obtained through an alkylation of Albendazole employing Di-tert-butyl Chloromethyl Phosphate in DMF[2].