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| CAS No.: | 51114-94-4 |
|---|---|
| Name: | (2-Carboxyethyl)triphenylphosphonium bromide |
| Molecular Structure: | |
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| Formula: | C21H20BrO2P |
| Molecular Weight: | 415.266 |
| Synonyms: | 3-(triphenylphosphoranyl)propanoic acid;2-carboxyethyl-triphenyl-phosphanium; |
| Melting Point: | 186 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 50.89000 |
| LogP: | 0.45920 |
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Specification
The CAS register number of (2-Carboxyethyl)triphenylphosphonium bromide is 51114-94-4. It also can be called as 3-(triphenylphosphoranyl)propanoic acid. The molecular formula about this chemical is C21H20BrO2P and the molecular weight is 415.26.
Physical properties about (2-Carboxyethyl)triphenylphosphonium bromide are: (1)#H bond acceptors: 2; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 26.3 Å2.
Preparation: this chemical can be prepared by triphenylphosphane and 3-bromo-propionic acid. The reaction time is 4 hours with reaction temperature of 120 °C. The yield is about 86%.
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Uses of (2-Carboxyethyl)triphenylphosphonium bromide: it can be used to produce trans 4-(3-hydroxy-4-methoxyphenyl)but-3-enoic acid with 3-hydroxy-4-methoxy-benzaldehyde. This reaction will need reagent of NaH and solvent of tetrahydrofuran, dimethylsulfoxide. The reaction time is 20 hours with ambient temperature. The yield is about 48%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. If you want to use it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, keep the container tightly closed in dry and cool places. If you store and use this chemical according the rule, it will not be decomposed.
You can still convert the following datas into molecular structure:
(1)SMILES: [Br-].O=C(O)CC[P+](c1ccccc1)(c2ccccc2)c3ccccc3
(2)InChI: InChI=1/C21H19O2P.BrH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H
(3)InChIKey: BVKRDNIULHRLCO-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C21H19O2P.BrH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H
(5)Std. InChIKey: BVKRDNIULHRLCO-UHFFFAOYSA-N