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| CAS No.: | 1779-51-7 |
|---|---|
| Name: | Butyltriphenylphosphonium bromide |
| Article Data: | 49 |
| Molecular Structure: | |
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|
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| Formula: | C22H24BrP |
| Molecular Weight: | 399.31 |
| Synonyms: | Butyltriphenylphosphoniumbromide (6CI);Phosphonium, butyltriphenyl-, bromide (7CI,8CI,9CI);BTPPBr;Hishicolin BTPPBr;NSC 59684;Triphenylbutylphosphonium bromide;n-Butyltriphenylphosphonium bromide;phosphonium, butyltriphenyl-, bromide (1:1); |
| EINECS: | 217-219-4 |
| Melting Point: | 240-243 °C(lit.) |
| Solubility: | soluble in water |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 21/22-36/37/38 |
| Safety: | 36/37/39-26 |
| PSA: | 13.59000 |
| LogP: | 1.78460 |
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Specification
The n-Butyltriphenylphosphonium bromide, with the CAS registry number 1779-51-7 and EINECS registry number 217-219-4, has the systematic name of butyl(triphenyl)phosphonium bromide. It is a kind of white crystalline powder, and belongs to the following product categories: Pharmaceutical Intermediates; Phosphonium Compounds; Synthetic Organic Chemistry; Wittig & Horner-Emmons Reaction; Wittig Reaction. And the molecular formula of this chemical is C22H24BrP.
The physical properties of n-Butyltriphenylphosphonium bromide are as followings: (1)#H bond acceptors: 0; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 0 Å2.
Preparation of n-Butyltriphenylphosphonium bromide: This chemical can be prepared by 1-bromo-butane and triphenylphosphane. This reaction will need reagent toluene. The reaction time is 48 hours with heating, and the yield is about 95.6%.
Uses of n-Butyltriphenylphosphonium bromide: It can react with 3,7-dimethyl-octa-2,6-dienal to produce 2,6-dimethyl-dodeca-2,6,8-triene. The reaction will need reagent K2CO3, and the solvent dioxane and H2O. The reaction time is 3 hours with bath temperature of 125°C, and the yield is about 52%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation and in contact with skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: [Br-].c1ccccc1[P+](c2ccccc2)(c3ccccc3)CCCC
(2)InChI: InChI=1/C22H24P.BrH/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,2-3,19H2,1H3;1H/q+1;/p-1
(3)InChIKey: IKWKJIWDLVYZIY-REWHXWOFAG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06771, |