Diethyl (4-cyanobenzyl)phosphonate supplier

Name
(4-CYANOBENZYL)PHOSPHONIC ACID DIETHYL ESTER
EINECS
CAS No. 1552-41-6
Article Data50
CAS DataBase
Density 1.14 g/cm³
Solubility
Melting Point 31 °C
Formula C₁₂H₁₆NO₃P
Boiling Point 393.8 °C at 760 mmHg
Molecular Weight 253.238
Flash Point 192 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Phosphonicacid, (p-cyanobenzyl)-, diethyl ester (6CI,7CI,8CI);Phosphonic acid,[(4-cyanophenyl)methyl]-, diethyl ester (9CI);(4-Cyanobenzyl)phosphonic aciddiethyl ester;4-(Diethoxyphosphorylmethyl)benzonitrile;4-Cyanobenzyl DiethylPhosphonate;Diethyl (p-cyanobenzyl)phosphonate;Diethyl[(4-cyanophenyl)methyl]phosphonate;Diethyl-4-cyanobenzylphosphonate;NSC 48805;
PSA 69.13000
LogP 3.32438

Diethyl (4-cyanobenzyl)phosphonate Specification

The CAS register number of Diethyl (4-cyanobenzyl)phosphonate is 1552-41-6. It also can be called as Phosphonic acid,P-[(4-cyanophenyl)methyl]-, diethyl ester and the IUPAC name about this chemical is 4-(diethoxyphosphorylmethyl)benzonitrile. The molecular formula about this chemical is C₁₂H₁₆NO₃P and the molecular weight is 253.23.

Physical properties about Diethyl (4-cyanobenzyl)phosphonate are: (1)ACD/LogP: 1.50; (2)#H bond acceptors: 4; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 69.13Å²; (5)Index of Refraction: 1.498; (6)Molar Refractivity: 64.69 cm³; (7)Molar Volume: 220.4 cm³; (8)Polarizability: 25.64x10^-24cm³; (9)Surface Tension: 42.7 dyne/cm; (10)Flash Point: 192 °C; (11)Enthalpy of Vaporization: 64.38 kJ/mol; (12)Boiling Point: 393.8 °C at 760 mmHg; (13)Vapour Pressure: 2.07E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by phosphorous acid triethyl ester and 4-bromomethyl-benzonitrile. This reaction will need solvent dimethylformamide at heating.

Uses of Diethyl (4-cyanobenzyl)phosphonate: it can be used to produce 4-(1-phenyl-piperidin-4-ylidenemethyl)-benzonitrile with 1-phenyl-piperidin-4-one at temperature of 0 - 20 ℃. This reaction will need reagent NaH and solvent 1,2-dimethoxy-ethane with reaction time of 4 hours. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCC)(OCC)Cc1ccc(C#N)cc1
(2)InChI: InChI=1/C12H16NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,10H2,1-2H3
(3)InChIKey: MFXWOYIWKNJHPC-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C12H16NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,10H2,1-2H3
(5)Std. InChIKey: MFXWOYIWKNJHPC-UHFFFAOYSA-N

Product Name

(4-CYANOBENZYL)PHOSPHONIC ACID DIETHYL ESTER

Diethyl (4-cyanobenzyl)phosphonate Specification

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