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CAS No.: | 5717-37-3 |
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Name: | Ethyl 2-(triphenylphosphoranylidene)propionate |
Molecular Structure: | |
Formula: | C23H23O2P |
Molecular Weight: | 362.40 |
Synonyms: | Propionicacid, 2-(triphenylphosphoranylidene)-, ethyl ester (6CI,7CI,8CI);(Carbethoxyethylidene)triphenylphosphorane;1-(Ethoxycarbonyl)ethylidenetriphenylphosphorane;1-Carboethoxyethylidenetriphenylphosphorane;2-(Triphenylphosphoranylidene)propanoic acid ethyl ester;[a-(Ethoxycarbonyl)ethylidene]triphenylphosphorane;Triphenyl-a-ethoxycarbonylethylidenephosphorane;Ethyl methyltriphenylphosphoranylideneacetate;a-(Ethoxycarbonyl)ethylenetriphenylphosphorane;NSC 76468; |
EINECS: | 227-215-4 |
Density: | 1.146 g/cm3 |
Melting Point: | 158-162 °C(lit.) |
Boiling Point: | 497.217 °C at 760 mmHg |
Flash Point: | 267.633 °C |
Solubility: | Soluble in water. |
Appearance: | Yellow crystalline powder |
Hazard Symbols: | T |
Risk Codes: | 36/37/38-25 |
Safety: | 45-37/39-26 |
PSA: | 36.11000 |
LogP: | 3.73590 |
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The Ethyl 2-(triphenylphosphoranylidene)propionate with CAS registry number of 5717-37-3 is also known as Propanoic acid,2-(triphenylphosphoranylidene)-, ethyl ester. The IUPAC name is Ethyl 2-(triphenyl-λ5-phosphanylidene)propanoate. Its EINECS registry number is 227-215-4. In addition, the formula is C23H23O2P and the molecular weight is 362.40. This chemical is a yellow crystalline powder and at low levels may cause damage to health.
Physical properties about Ethyl 2-(triphenylphosphoranylidene)propionate are: (1)ACD/LogP: 4.08; (2)ACD/LogD (pH 5.5): 4.08; (3)ACD/LogD (pH 7.4): 4.08; (4)ACD/BCF (pH 5.5): 737.16; (5)ACD/BCF (pH 7.4): 737.16; (6)ACD/KOC (pH 5.5): 3928.26; (7)ACD/KOC (pH 7.4): 3928.26; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.593; (11)Molar Refractivity: 107.26 cm3; (12)Molar Volume: 316.3 cm3; (13)Surface Tension: 45.8 dyne/cm; (14)Density: 1.14 g/cm3; (15)Flash Point: 267.6 °C; (16)Enthalpy of Vaporization: 76.51 kJ/mol; (17)Boiling Point: 497.2 °C at 760 mmHg; (18)Vapour Pressure: 5.05E-10 mmHg at 25 °C.
Preparation of Ethyl 2-(triphenylphosphoranylidene)propionate: it is prepared by reaction of triphenylphosphane with 2-bromo-propionic acid ethyl ester. The reaction needs solvent benzene with other condition of heating for 5 hours. The yield is about 40%.
Uses of Ethyl 2-(triphenylphosphoranylidene)propionate: it is used to produce 2-methyl-penta-2,3-dienoic acid ethyl ester by reaction with propionyl chloride. The reaction occurs with reagent triethylamine and solvent CH2Cl2 with ambient temperature for 1 hour. The yield is about 77%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. It is even toxic if swallowed. During using it, wear suitable gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOC(=O)C(=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C
2. InChI: InChI=1S/C23H23O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,
21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3H2,1-2H3
3. InChIKey: KZENFXVDPUMQOE-UHFFFAOYSA-N