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
Weitere Namen anzeigen
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
- Formalladung
- 0
- Komplexität
- 202
Experimentelle und physikochemische Eigenschaften
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
- Wichte
- 1.1 · 1.10
- Farbe
- Clear colorless to slightly yellow
- Wasserlöslichkeit
- Insoluble in water.
- BRN
- 2580931 · 2580931
- InChI
- InChI=1S/C11H17O3P/c1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
- InChIKey
- AIPRAPZUGUTQKX-UHFFFAOYSA-N
- SMILES
- P(CC1=CC=CC=C1)(=O)(OCC)OCC
- CAS Datenbank
- 1080 · 1080-32-6(CAS DataBase Reference)
- EPA chemische Informationen
- Phosphonic acid, (phenylmethyl)-, diethyl ester (1080-32-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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
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
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
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
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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