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| CAS No.: | 13321-61-4 |
|---|---|
| Name: | [2-(ETHOXYCARBONYL)-2-OXOETHYLIDENE]TRIPHENYLPHOSPHORANE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C23H21O3P |
| Molecular Weight: | 376.392 |
| Synonyms: | Ethyl triphenylphosphoranylidenepyruvate; |
| Density: | 1.2 g/cm3 |
| Melting Point: | 175 °C (dec.)(lit.) |
| Boiling Point: | 524.6 °C at 760 mmHg |
| Flash Point: | 284.1 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 53.18000 |
| LogP: | 2.91490 |
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Specification
The Propanoic acid,2-oxo-3-(triphenylphosphoranylidene)-, ethyl ester, with the CAS registry number of 13321-61-4, is also known as Ethyl triphenylphosphoranylidenepyruvate. It belongs to the product categories of C-C Bond Formation; Olefination; Wittig Reagents. Its molecular formula is C23H21O3P and molecular weight is 376.38. What's more, its systematic name is Ethyl 2-oxo-3-(triphenyl-λ5-phosphanylidene)propanoate. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the Propanoic acid,2-oxo-3-(triphenylphosphoranylidene)-, ethyl ester are: (1)ACD/LogP: 3.82; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 53.18 Å2; (7)Index of Refraction: 1.602; (8)Molar Refractivity: 107.6 cm3; (9)Molar Volume: 313.3 cm3; (10)Surface Tension: 49.7 dyne/cm; (11)Density: 1.2 g/cm3; (12)Flash Point: 284.1 °C; (13)Enthalpy of Vaporization: 79.86 kJ/mol; (14)Boiling Point: 524.6 °C at 760 mmHg; (15)Vapour Pressure: 4.23E-11 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of 3-Bromo-2-oxo-propionic acid ethyl ester with Triphenylphosphane. The reaction needs solvent Toluene. The reaction time is 3 h. The yield is about 72 %.
-, ethyl ester can be obtained by 3-Bromo-2-oxo-propionic acid ethyl ester and Triphenylphosphane.png)
Uses: it is used to produce other chemicals. For example, it is used to produce 2-Oxo-but-3-enoic acid ethyl ester. This reaction needs solvent CH2Cl2. The reaction temperature is 0 °C. The yield is about 82 %.
-, ethyl ester can react with Formaldehyde to get 2-Oxo-but-3-enoic acid ethyl ester.png)
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C(=O)C=P(c1ccccc1)(c2ccccc2)c3ccccc3
(2) InChI: InChI=1/C23H21O3P/c1-2-26-23(25)22(24)18-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3
(3) InChIKey: OQLOPRPWPANPIE-UHFFFAOYAY