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| | 3,5-Bis(trifluoromethyl)benzyl bromide Basic information |
| Product Name: | 3,5-Bis(trifluoromethyl)benzyl bromide | | Synonyms: | 3,5-Bis(trifluoromethyl)benzyl bromide, 97+%;5-Bis(trifluoroMethyl)benzyl broMide;3,5-Bis(trifluoremethyl)benzylbromide;1,3-Bis(trifluoromethyl)-5-(bromomethyl)benzene;3,5-Bis(trifluoromethyl)benzylbromiode;{[3,5-bis(trifluoroMethyl)phenyl]Methyl}broManuide;3,5-Bis(trifluoroMethyl)benzyl broMide, 97% 1GR;Benzene,1-(broMoMethyl)-3,5-bis(trifluoroMethyl)- | | CAS: | 32247-96-4 | | MF: | C9H5BrF6 | | MW: | 307.03 | | EINECS: | 250-971-1 | | Product Categories: | Aromatic Halides (substituted);Fluorides | | Mol File: | 32247-96-4.mol |  |
| | 3,5-Bis(trifluoromethyl)benzyl bromide Chemical Properties |
| Melting point | 18°C | | Boiling point | 136-140°C 14mm | | density | 1.675 g/mL at 25 °C(lit.) | | refractive index | n20/D 1.445(lit.) | | Fp | 79 °F | | storage temp. | Inert atmosphere,2-8°C | | solubility | Difficult to mix. | | form | Liquid | | Specific Gravity | 1.675 | | color | Clear colorless to yellow-brown | | Sensitive | Lachrymatory | | BRN | 656506 | | InChI | InChI=1S/C9H5BrF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2 | | InChIKey | ATLQGZVLWOURFU-UHFFFAOYSA-N | | SMILES | C1(CBr)=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 | | CAS DataBase Reference | 32247-96-4(CAS DataBase Reference) | | NIST Chemistry Reference | 3,5-Bis(trifluoromethyl)benzyl bromide(32247-96-4) |
| Hazard Codes | C,F | | Risk Statements | 10-34 | | Safety Statements | 26-36/37/39-45-25-16 | | RIDADR | UN 2920 8/PG 2 | | WGK Germany | 3 | | Hazard Note | Corrosive/Lachrymatory | | HazardClass | 8 | | PackingGroup | III | | HS Code | 29039990 | | Storage Class | 3 - Flammable liquids | | Hazard Classifications | Eye Dam. 1
Flam. Liq. 3
Skin Corr. 1B |
| | 3,5-Bis(trifluoromethyl)benzyl bromide Usage And Synthesis |
| Chemical Properties | White or Colorles to Yellow to Orange powder to lump to clear liquid | | Uses | 3,5-Bis(trifluoromethyl)benzyl bromide is used as derivatization reagent in detection of uracil in DNA by GC and negative chemical ionization mass spectrometry in enantioselective synthesis of non-peptidic neurokinin NK1 receptor antagonist. | | Synthesis | Synthesis of 3, 5-bis (trifluoromethyl)-benzyl bromide:
In a 4-neck flask with capacity 1000 ml equipped with mechanical agitator, thermometer, bubble condenser and 100 ml loading funnel, 262.2 g of the product of Example 1 (ii) at 92. 8% (0. 988 moles), 550,2 g HBr 48% (3.2645 moles) are loaded; this is heated at 50°C so as to melt the alcohol, then one starts to dose 113 g of concentrated His04 (1.153 moles). Pouring is accomplished in 30 minutes, noting an increase of the internal temperature. This is heated to 100-105°C and left to react for 8 hours. The reaction is completed by reflux heating for per 1.5 hours. the mixture is left to settle and the phases are separated; the solvents are removed from the organic phase and the product in the title is obtained with a yield of 99.1 %.
| | References | [1] Patent: WO2005/35472, 2005, A1. Location in patent: Page/Page column 7-8
[2] Advanced Synthesis and Catalysis, 2016, vol. 358, # 11, p. 1731 - 1735 |
| | 3,5-Bis(trifluoromethyl)benzyl bromide Preparation Products And Raw materials |
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