3,5-Bis(trifluoromethyl)benzyl bromide

Base Information

• Chemical Name: 3,5-Bis(trifluoromethyl)benzyl bromide
• CAS No.: 32247-96-4
• Molecular Formula: C9H5BrF6
• Molecular Weight: 307.033
• Hs Code.: 29039990
• European Community (EC) Number: 250-971-1
• DSSTox Substance ID: DTXSID10186001
• Nikkaji Number: J236.421B
• Wikidata: Q63391925
• Mol file: 32247-96-4.mol

Synonyms:3,5-bis(trifluoromethyl)benzyl bromide;BTFMBzBr

Chemical Property of 3,5-Bis(trifluoromethyl)benzyl bromide

Chemical Property:

• Appearance/Colour: colorless to yellow brown Clear liquid
• Vapor Pressure: 1.34mmHg at 25°C
• Melting Point: 18°C
• Refractive Index: n20/D 1.445(lit.)
• Boiling Point: 178.3 °C at 760 mmHg
• Flash Point: 26.1 °C
• PSA: 0.00000
• Density: 1.651 g/cm³
• LogP: 4.61910
• Storage Temp.: Flammables area
• Sensitive.: Lachrymatory
• Solubility.: Difficult to mix.
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 305.94788
• Heavy Atom Count: 16
• Complexity: 211

Purity/Quality:

99% ^*data from raw suppliers

3,5-Bis(trifluoromethyl)benzyl Bromide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F; C
• Hazard Codes: C,F
• Statements: 10-34
• Safety Statements: 26-36/37/39-45-25-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CBr
• 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.

Technology Process of 3,5-Bis(trifluoromethyl)benzyl bromide

There total 3 articles about 3,5-Bis(trifluoromethyl)benzyl bromide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.1%

3,5-bis(trifluoromethyl)benzenemethanol (32707-89-4) → 3,5-bis(trifluoromethyl)benzyl bromide (32247-96-4)

Guidance literature:

With sulfuric acid; hydrogen bromide; In water; at 50 - 105 ℃; for 10h; Heating / reflux;

Reference yield:

→ 3,5-bis(trifluoromethyl)benzyl bromide (32247-96-4)

Guidance literature:

Reference yield:

→ 4-(3,5-bis-trifluoromethyl-benzyloxy)-2-fluoro-nitrobenzene (630413-27-3) + 3,5-bis(trifluoromethyl)benzyl bromide (32247-96-4)

Guidance literature:

upstream raw materials:

3,5-bis(trifluoromethyl)benzenemethanol

Downstream raw materials:

2-(3,5-Bis-trifluoromethyl-benzyloxy)-1,1,2,2-tetrafluoro-ethanesulfonyl fluoride

(2R,3R)-1-(tert-butyloxycarbonyl)-2-phenyl-3-[(3,5-bis(trifluoromethyl)benzyl)oxy]piperidine

Refernces

• 1、 -. "PROCESS FOR THE PREPARATION 3,5-BIS(TRIFLUOROMETHYL)BENZYLALCOHOL". Page/Page column 7-8. . Retrieved 2010/02/11.
• 2、 -. "Scavenger assisted combinatorial process for preparing libraries of tertiary amine compounds". . . Retrieved 2008/06/13.