Diethylbenzylphosphonat

Diethyl benzylphosphonate

HCID 14122CAS 1080-32-6

Grundinformationen

Standard-SMILES
CCOP(=O)(Cc1ccccc1)OCC
InChIKey
AIPRAPZUGUTQKX-UHFFFAOYSA-N
Summenformel
C11H17O3P
Durchschnittliche Molmasse
228,22 g/mol
Monoisotopische Masse
228,09153103

Namen und Bezeichner

Bevorzugter Name
Diethyl benzylphosphonate
IUPAC
diethoxyphosphorylmethylbenzene
Lokaler Name
Diethylbenzylphosphonat
Englischer Name
diethyl benzylphosphonate
Summenformel
C11H17O3P
Molmasse
228.22

Namen und Synonyme

Diethyl benzylphosphonate1080-32-6Benzylphosphonic acid diethyl esterPhosphonic acid, (phenylmethyl)-, diethyl esterDiethoxyphosphonomethylbenzeneDiethyl phosphonate, benzyl-PHOSPHONIC ACID, BENZYL-, DIETHYL ESTER(Diethoxyphosphonomethyl)benzenediethyl (phenylmethyl)phosphonateBRN 2580931EINECS 214-097-4NSC 62294
Weitere Namen anzeigen
BENV-006DiethylbenzylphosphonatDiethyl benzylphosphoteDIETHYL BENZOPHOSPHONATEDIETHYLBENZYLPHOSPHORATEDIETHOXY BENZYLPHOSPHONATEDiethylα-toluenephosphonate
T6D4QWT656AI3-22859benzyl diethyl phosphonateNSC-62294Phosphonic acid, P-(phenylmethyl)-, diethyl esterDTXSID0022145JC-228RefChem:587194

Datenbank-Bezeichner

CAS
1080-32-6
PubChem CID
14122
DTXSID
DTXSID0022145
ChEMBL
CHEMBL1476940
UNII
T6D4QWT656
EC Number
214-097-4
Nikkaji
J50.272C

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,7
Polarare Oberfläche (TPSA)
35,5 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
6
Schwere Atome
15

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organophosphates, Other
SpringerMaterials PropertiesChemical shift
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Siedepunkt
106 · 106-108 °C1 mm Hg(lit.)
Dichte
1.095 g/mL · 1.095 g/mL at 25 °C(lit.)
Brechungsindex
20 · n20/D 1.497(lit.)
Flammpunkt
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature
Aggregatzustand
Liquid

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

Gefahrenhinweise

Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Dibutyl butylphosphonate.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29319090
RTECS-Nr.
SZ6600000
risk_code
36/38-36/37/38
safety_code
24/25-37-26

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPhosphonic acid, P-(phenylmethyl)-, diethyl ester: ACTIVE
Anwendungen · 1 Eintrag

VerwendenDiethyl benzylphosphonate is used as a reactant for synthesis of 3,5-dihydroxy-4-isopropylstilbene for treatment of skin disorders and natural cytotoxic marine products of polyketide origin via intramolecular Diels-Alder reactions. It is also used as reactant for cyclization of aryl ethers, amines and amides & for investigating the effects of functional groups on the performance of clue organic LEDs.

Darstellung · 1 Eintrag

synthetischeDiethyl benzylphosphonate was synthesized according to the previously published procedure [1]. Benzylphosphonic acid (1 mmol, 172 mg) and triethyl orthoacetate (30 mmol, 5.5 mL) were mixed overnight at 90 °C. The completion of the reaction was monitored by 31P NMR. After the completion of the reaction, an excess of the orthoester was evaporated under reduced pressure. The crude product was purified via a short silica gel column (hexanes/ethyl acetate). The compound 1 was isolated as a transparent oil with 98% yield (0.98 mmol, 224 mg). 1H NMR (400 MHz, DMSO-d6) δ 7.39–7.14 (m, 5H), 3.94 (dq, JH-P = 7.9, JH-H = 7.0, 4H), 3.21 (d, JH-P = 21.6 Hz, 2H), 1.16 (t, JH-H = 7.0 Hz, 6H); 13C NMR (101 MHz, DMSO-d6) δ 132.3 (d, JC-P = 9.0 Hz), 129.7 (d, JC-P = 6.6 Hz), 128.2 (d, JC-P = 3.0 Hz), 126.4 (d, JC-P = 3.4 Hz), 61.3 (d, JC-P = 6.5 Hz), 32.3 (d, JC-P = 135.1 Hz), 16.1 (d, JC-P = 5.8 Hz); 31P NMR (162 MHz, DMSO-d6) δ 26.5. The NMR data are in accordance with those reported in literature [2].

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