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Phosphonic acid,P-(2,2-diethoxyethyl)-, diethyl ester

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Name

Phosphonic acid,P-(2,2-diethoxyethyl)-, diethyl ester

EINECS 231-504-0
CAS No. 7598-61-0 Density 1.043 g/cm3
PSA 63.80000 LogP 2.65160
Solubility Soluble in chloroform and dichloromethane. Not miscible or difficult to mix in water. Melting Point N/A
Formula C10H23O5P Boiling Point 281.2 °C at 760 mmHg
Molecular Weight 254.263 Flash Point 155.5 °C
Transport Information N/A Appearance colourless oil
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 7598-61-0 (DIETHYL 2,2-DIETHOXYETHYLPHOSPHONATE) Hazard Symbols IrritantXi
Synonyms

Diethyl(2,2-diethoxyethyl)phosphonate;Diethylphosphonoacetaldehyde diethyl acetal;Phosphonicacid, (2,2-diethoxyethyl)-, diethyl ester (9CI);Phosphonic acid,(formylmethyl)-, diethyl ester, diethyl acetal (7CI,8CI);NSC 77101;NSC 407851;

Article Data 22

Phosphonic acid,P-(2,2-diethoxyethyl)-, diethyl ester Specification

The Phosphonic acid,P-(2,2-diethoxyethyl)-, diethyl ester, with the CAS registry number 7598-61-0, is also known as Diethylphosphonoacetaldehyde diethyl acetal. It belongs to the product categories of Wittig Reagents; Horner-Emmons Reaction; Synthetic Organic Chemistry; Wittig & Horner-Emmons Reaction. Its EINECS registry number is 231-504-0. This chemical's molecular formula is C10H23O5P and molecular weight is 254.26. What's more, its IUPAC name is 2-Diethoxyphosphoryl-1,1-diethoxyethane. Additionally, it should be preserved hermetically and put in a cool, dry place. It is colourless oil.

Physical properties about Phosphonic acid,P-(2,2-diethoxyethyl)-, diethyl ester: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1.97; (6)ACD/BCF (pH 7.4): 1.97; (7)ACD/KOC (pH 5.5): 56.54; (8)ACD/KOC (pH 7.4): 56.54; (9)#H bond acceptors: 5; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 63.8 Å2; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 62.19 cm3; (15)Molar Volume: 243.5 cm3; (16)Surface Tension: 31.7 dyne/cm; (17)Density: 1.043 g/cm3; (18)Flash Point: 155.5 °C; (19)Enthalpy of Vaporization: 49.91 kJ/mol; (20)Boiling Point: 281.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00614 mmHg at 25 °C.

Preparation of Phosphonic acid,P-(2,2-diethoxyethyl)-, diethyl ester: It can be obtained by Phosphorous acid triethyl ester and 2-Bromo-1,1-diethoxy-ethane. The reaction occurs at temperature of 160°C for 3 hours. The yield is 70%.

 Phosphonic acid,P-(2,2-diethoxyethyl)-, diethyl ester can be obtained by Phosphorous acid triethyl ester and 2-Bromo-1,1-diethoxy-ethane

Uses of Phosphonic acid,P-(2,2-diethoxyethyl)-, diethyl ester: it is used to produce other chemicals. For example, it can react with Propane-1,3-dithiol to get [1,3]Dithian-2-ylmethyl-phosphonic acid diethyl ester. The reaction occurs with reagent BF3*Et2O and solvent CH2Cl2 at ambient temperature for 12 hours. The yield is 59%.

Phosphonic acid,P-(2,2-diethoxyethyl)-, diethyl ester can react with Propane-1,3-dithiol to get [1,3]Dithian-2-ylmethyl-phosphonic acid diethyl ester

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory systemmay. Therefore, you should wear suitable gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(OCC)(OCC)CC(OCC)OCC
(2)InChI: InChI=1/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3
(3)InChIKey: LUQYELQXRPNKRY-UHFFFAOYAG

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