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CAS No.: | 1560-54-9 |
---|---|
Name: | Allyltriphenylphosphonium bromide |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C21H20P.Br |
Molecular Weight: | 383.268 |
Synonyms: | Allyltriphenylphosphoniumbromide (6CI);Phosphonium, allyltriphenyl-, bromide (7CI,8CI);Phosphonium, triphenyl-2-propenyl-,bromide (9CI);2-Propenyltriphenylphosphonium bromide;A 1007;NSC 110609;NSC59815;Triphenyl(2-propenyl)phosphonium bromide;Triphenylallylphosphoniumbromide; |
EINECS: | 216-332-6 |
Melting Point: | 222-225 °C(lit.) |
Solubility: | decomposes in water |
Appearance: | white crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 13.59000 |
LogP: | 1.17050 |
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This chemical is called Allyltriphenylphosphonium bromide, and it can also be named as phosphonium, triphenyl-2-propen-1-yl-, bromide (1:1). With the molecular formula of C21H20P.Br, its molecular weight is 383.27. The CAS registry number of this chemical is 1560-54-9, and its product categories are Pharmaceutical Intermediates; Phosphonium Compounds; Synthetic Organic Chemistry; Wittig & Horner-Emmons Reaction; Wittig Reaction; C-C Bond Formation; Olefination; Wittig Reagents. In addition, this chemical is white crystalline powder.
Other characteristics of the Allyltriphenylphosphonium bromide can be summarised as followings: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 1; (3)Rotatable Bond Count: 5; (4)Exact Mass: 382.0486; (5)MonoIsotopic Mass: 382.0486; (6)Topological Polar Surface Area: 0; (7)Heavy Atom Count: 23; (8)Formal Charge: 0; (9)Complexity: 284; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2.
Production method of this chemical: The Allyltriphenylphosphonium bromide could be obtained by the reactants of 3-bromo-propene and triphenylphosphane. This reaction needs the solvent of toluene. The yield is 91 %. In addition, this reaction should be taken for 3 hours, and the other condition is heating.
Uses of this chemical: The Allyltriphenylphosphonium bromide could react with furfural, and obtain the 2-buta-1,3-dienyl-furan. This reaction needs the reagent of K2CO3, and the solvent of toluene. The yield is 87 %. In additon, this reaction should be taken for 4 hours, and the other condition is heating.
You can still convert the following datas into molecular structure:
1.SMILES: [Br-].C(=C)\C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
2.InChI: InChI=1/C21H20P.BrH/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h2-17H,1,18H2;1H/q+1;/p-1
3.InChIKey: FWYKRJUVEOBFGH-REWHXWOFAI
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 22mg/kg (22mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01708, |