4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide

Basic Information

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CAS Number

1005-93-2

Molecular Formula

C6H11O4P

Molecular Weight

178.12 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Insecticides

Basic Physical Properties

Melting Point

207-208 ºC

Boiling Point

213.1±7.0 ºC (760 Torr),

Flash Point

96.9±38.5 ºC,

SMILES

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CCC12COP(=O)(OC1)OC2

InChI

InChI=1S/C6H11O4P/c1-2-6-3-8-11(7,9-4-6)10-5-6/h2-5H2,1H3

InChIKey

BYEFHDZWRALTEN-UHFFFAOYSA-N

LogP

1.5678999999999998

Topological Polar Surface Area

44.760000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

183

Synonyms & References

English

Trimethyolpropane phosphate
1-Ethyl-1-phospha-2,6,7-trioxabicyclo(2.2.2)octane-1-oxide
4-ethyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane 1-oxide
4-Ethyl-1-phospha-2,6,7-trioxabicyclo(2.2.2)octane-1-oxide
NSC72890
2-(Hydroxymethyl)-2-ethyl-1,3-propanediol, cyclic phosphate (1:1)
4-ethyl-2,6,7-trioxa-1
WLN: T4PTJ AO BQ C2Q C1 DQ
EINECS 213-740-6
4-Aethyl-1-phospha-2,6,7-trioxabicyclo(2.2.2)octan-1-oxid
4-ethyl-1-phospha-2,6,7-trioxabicyclo(2.2.2.)octane-1-oxide
TRIMETHYLOLPROPANE PHOSPHATE
4-Aethyl-1-phospha-2,7-trioxabicyclo[2.2.2]octan 1-oxid
Etbicyphat, >=95% (NMR), solid
2-Ethyl-2-(hydroxymethyl)-1,3-propanediol, cyclic phosphate (1:1)
FT-0626165
BRN 1909748
SCHEMBL813272
4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-1-oxide
4-Ethyl-1-phospha-2,6,7 trioxabicyclo(2.2.2)octane-1-oxide
HY-139145
ETBICYPHAT
4-Ethyl-1-phospha-2,7-trioxabicyclo[2.2.2]octane 1-oxide
2-Ethyl-2-(hydroxymethyl)-1,3-propanediol cyclic phosphate (1:1)
MFCD00043597
1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, cyclic phosphate
1-Ethyl-1-phospha-2,6,7-trioxabicyclo(2.2.2)octane 1-oxide
Trimethylolpropane (1,3,5-13C3) Phosphate
1, 2-ethyl-2-(hydroxymethyl)-, cyclic phosphate (1:1)
4-ethyl-2,6,7-trioxa-1-phosphabicy-clo[2.2.2]octane 1-oxide
AKOS006272342

MDL Number

MFCD00043597

Customs Code

2902199090

FAQ

What are the physical and chemical properties of 4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide (CAS: 1005-93-2)?

4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide is a crystalline compound with a molecular weight of approximately 224.25 g/mol. It has a solubility of about 2 g/L in water. This compound is lipophilic and exhibits moderate reactivity, particularly towards nucleophiles. It is often used in organic synthesis and as a reagent due to its unique structure.

How is 4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide (CAS: 1005-93-2) typically synthesized?

4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide can be synthesized through the ring-opening of a cyclic phosphate using amination. Common catalysts include tertiary amines. The reaction involves the substitution of a hydrogen atom with an ethyl group, followed by amination of a phosphoric acid derivative. This method provides good yield and selectivity.

What industries use 4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide (CAS: 1005-93-2)?

4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide is primarily used in the pharmaceutical industry for its reactivity and unique structure, which allows it to act as a versatile building block for organic synthesis. It is also used in the production of polymers, sensors, and semiconductors, where its chemical properties are advantageous.

What precautions should be taken when handling 4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide (CAS: 1005-93-2)?

When handling 4-Ethyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-oxide, it is crucial to wear appropriate personal protective equipment (PPE), including gloves and safety goggles. The compound should be stored in a cool, dry place away from direct sunlight and heat sources. In case of spills, use appropriate containment and clean-up procedures as outlined in the Safety Data Sheet (SDS). Fume hoods should be used during handling to minimize exposure to vapors.