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Diethyl phenylthiomethanephosphonate

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Name

Diethyl phenylthiomethanephosphonate

EINECS 253-770-7
CAS No. 38066-16-9 Density 1.15 g/cm3
PSA 70.64000 LogP 4.00230
Solubility N/A Melting Point N/A
Formula C11H17O3PS Boiling Point 351.9 °C at 760 mmHg
Molecular Weight 260.294 Flash Point 166.6 °C
Transport Information N/A Appearance clear light yellow liquid
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 38066-16-9 (DIETHYL PHENYLTHIOMETHYLPHOSPHONATE) Hazard Symbols IrritantXi
Synonyms

Phosphonicacid, [(phenylthio)methyl]-, diethyl ester (6CI,7CI,9CI);Diethyl[(phenylthio)methyl]phosphonate;Diethyl phenylthiomethanephosphonate;NSC202497;[(Phenylthio)methyl]phosphonic acid diethyl ester;

Article Data 37

Diethyl phenylthiomethanephosphonate Specification

The Phosphonic acid,P-[(phenylthio)methyl]-, diethyl ester, with the CAS registry number 38066-16-9, is also known as Diethyl(phenylthiomethyl)phosphonate. Its EINECS number is 253-770-7. This chemical's molecular formula is C11H17O3PS and molecular weight is 260.29. What's more, its systematic name is diethyl [(phenylsulfanyl)methyl]phosphonate. It should be sealed and stored in cool and dry places.

Physical properties of Phosphonic acid,P-[(phenylthio)methyl]-, diethyl ester are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.63; (6)ACD/BCF (pH 7.4): 44.63; (7)ACD/KOC (pH 5.5): 527.72; (8)ACD/KOC (pH 7.4): 527.72; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 70.64 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 68.13 cm3; (15)Molar Volume: 224.7 cm3; (16)Polarizability: 27.01×10-24 cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 166.6 °C; (20)Enthalpy of Vaporization: 57.31 kJ/mol; (21)Boiling Point: 351.9 °C at 760 mmHg; (22)Vapour Pressure: 8.09E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by phosphorous acid triethyl ester and chloromethylsulfanyl-benzene by heating. The reaction time need 24 hours. The yield is about 99%.

Phosphonic acid,P-[(phenylthio)methyl]-, diethyl ester can be prepared by phosphorous acid triethyl ester and chloromethylsulfanyl-benzene

Uses of Phosphonic acid,P-[(phenylthio)methyl]-, diethyl ester: it can be used to produce Diethylphosphorylmethylphenylsulfoxid. It will need reagents H2O2, H2SO4, 2-propanol and solvent methanol with the reaction time of 30 hours. The yield is about 91%.

Phosphonic acid,P-[(phenylthio)methyl]-, diethyl estert can be used to produce Diethylphosphorylmethylphenylsulfoxid

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=P(OCC)(OCC)CSc1ccccc1
(2)InChI: InChI=1/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
(3)InChIKey: FBUXEPJJFVDUFE-UHFFFAOYAX

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