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Propanoic acid,2-oxo-3-(triphenylphosphoranylidene)-, ethyl ester

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Name

Propanoic acid,2-oxo-3-(triphenylphosphoranylidene)-, ethyl ester

EINECS N/A
CAS No. 13321-61-4 Density 1.2 g/cm3
PSA 53.18000 LogP 2.91490
Solubility N/A Melting Point 175 °C (dec.)(lit.)
Formula C23H21O3P Boiling Point 524.6 °C at 760 mmHg
Molecular Weight 376.392 Flash Point 284.1 °C
Transport Information N/A Appearance N/A
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 13321-61-4 ([2-(ETHOXYCARBONYL)-2-OXOETHYLIDENE]TRIPHENYLPHOSPHORANE) Hazard Symbols IrritantXi
Synonyms

Ethyl triphenylphosphoranylidenepyruvate;

Article Data 13

Propanoic acid,2-oxo-3-(triphenylphosphoranylidene)-, ethyl ester 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 %.

The Propanoic acid,2-oxo-3-(triphenylphosphoranylidene)-, ethyl ester can be obtained by 3-Bromo-2-oxo-propionic acid ethyl ester and Triphenylphosphane

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 %.

The Propanoic acid,2-oxo-3-(triphenylphosphoranylidene)-, ethyl ester can react with Formaldehyde to get 2-Oxo-but-3-enoic acid ethyl ester

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

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