Dimethyl(2-oxo-4-phenylbutyl)phosphonate

HCID 2733973CAS 41162-19-0

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Grundinformationen

Standard-SMILES: COP(=O)(CC(=O)CCc1ccccc1)OC
InChIKey: ONYIBVIIOCEBIV-UHFFFAOYSA-N
Summenformel: C12H17O4P
Durchschnittliche Molmasse: 256,23 g/mol
Monoisotopische Masse: 256,08644565

Namen und Bezeichner

Bevorzugter Name: Dimethyl(2-oxo-4-phenylbutyl)phosphonate
IUPAC: 1-dimethoxyphosphoryl-4-phenylbutan-2-one
Englischer Name: Dimethyl (2-oxo-4-phenylbutyl)phosphonate
Summenformel: C12H17O4P
Molmasse: 256.23

Namen und Synonyme

Dimethyl(2-oxo-4-phenylbutyl)phosphonateRefChem:588389682-093-3Dimethyl (2-oxo-4-phenylbutyl)phosphonate41162-19-0Dimethyl 2-Oxo-4-phenylbutylphosphonate1-dimethoxyphosphoryl-4-phenylbutan-2-oneMFCD02093040Bimatoprost Impurity MPhosphonic acid, (2-oxo-4-phenylbutyl)-, dimethyl esterPhosphonic acid, P-(2-oxo-4-phenylbutyl)-, dimethyl ester1-dimethoxyphosphoryl-4-phenyl-butan-2-one

Weitere Namen anzeigen

Bemeprost impurity 12Bimatoprost Impurity 12Bimatoprost intermediatasLatanoprost intermediatesDiMethyl (2-Oxo-4-phenybutyl)phospateDimethyl (2-oxo-4-Phenyl butyl)PhosphateDIMETHYL-[4-PHENYL-2-OXOBUTYL]PHOSPHONATE

SCHEMBL187684PhCH2CH2COCH2PO(OMe)2(2-oxo-4-phenyl-butyl)-phosphonic acid dimethyl esterY26PAB8A42Dimethyl (2-oxo-4-phenylbutyl)DTXSID50370063(2-oxo-4-phenylbutyl)phosphonateSBB055068

Datenbank-Bezeichner

CAS: 41162-19-0
PubChem CID: 2733973
DTXSID: DTXSID50370063
UNII: Y26PAB8A42
EC Number: 682-093-3
Nikkaji: J2.755.107F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 7
Schwere Atome: 17
Formalladung: 0
Komplexität: 276

Physikochemische Eigenschaften

Siedepunkt: 120 · 120-122 °C (0.5 mmHg)
Dichte: 1.152 · 1.152±0.06 g/cm3(Predicted)
Flammpunkt: 110 °C · >110°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Pale Yellow to Light Yellow
Stabilität: Hygroscopic
InChI: InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKey: ONYIBVIIOCEBIV-UHFFFAOYSA-N
SMILES: P(CC(=O)CCC1=CC=CC=C1)(=O)(OC)OC
CAS Datenbank: 41162 · 41162-19-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 3.3% (1 of 30) of reports.

Danger

H302+H332 (93.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 30 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (96.7%)

Sicherheitsdaten

hs_code: 2931499090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25

Chemie und Industrie

Anwendungen

VerwendenDimethyl (2-Oxo-4-phenylbutyl)phosphonate (Bimatoprost Impurity 12) is an impurity of Bimatoprost (B386800), an antiglaucoma agent. Bimatoprost is also a synthetic prostamide; structurally related to prostaglandin F2α.