3-(Trifluoromethoxy)benzyl bromide

Base Information

• Chemical Name: 3-(Trifluoromethoxy)benzyl bromide
• CAS No.: 159689-88-0
• Molecular Formula: C8H6BrF3O
• Molecular Weight: 255.034
• Hs Code.: 29093090
• European Community (EC) Number: 626-656-3
• DSSTox Substance ID: DTXSID20353181
• Nikkaji Number: J2.620.200K
• Wikidata: Q72511359
• Mol file: 159689-88-0.mol

Synonyms:3-(Trifluoromethoxy)benzyl bromide;159689-88-0;1-(bromomethyl)-3-(trifluoromethoxy)benzene;3-Trifluoromethoxybenzyl bromide;Benzene, 1-(bromomethyl)-3-(trifluoromethoxy)-;alpha-Bromo-3-(trifluoromethoxy)toluene;3-Trifluoromethoxy Benzyl bromide;[3-(bromomethyl)phenoxy]trifluoromethane;SCHEMBL77358;3-trifluoromethoxybenzylbromide;3-trifluoromethoxy-benzylbromide;DTXSID20353181;3-(trifluoromethoxy) benzyl bromide;BBL011043;CK2036;MFCD00061271;STK802211;AKOS005257302;AM62171;CS-W016723;1-bromomethyl-3-trifluoromethoxy-benzene;3-(Trifluoromethoxy)benzyl bromide, 97%;AC-13857;AS-45852;FT-0613907;T2730;1-(bromomethyl)-3-(trifluoromethoxy)-benzene;EN300-366195;A810057;J-009631;2-Methyl-2-[4-(1-methyl-1-phenylethyl)phenoxy]propanoicacid

Chemical Property of 3-(Trifluoromethoxy)benzyl bromide

Chemical Property:

• Appearance/Colour: cream
• Refractive Index: n20/D 1.478(lit.)
• Boiling Point: 202.8 °C at 760 mmHg
• Flash Point: 94.2 °C
• PSA: 9.23000
• Density: 1.6 g/cm³
• LogP: 3.48010
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Sensitive.: Lachrymatory
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 253.95541
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

98% ^*data from raw suppliers

3-(Trifluoromethoxy)benzyl Bromide >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)OC(F)(F)F)CBr
• Uses: 3-(Bromomethyl)trifluoromethoxybenzene is a reagent used in the preparation of aminophosphorylalkanoic acid derivatives as aminopeptidase A inhibitors.

Technology Process of 3-(Trifluoromethoxy)benzyl bromide

There total 1 articles about 3-(Trifluoromethoxy)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: 87.0%

2-(3-(trifluoromethoxy)phenyl)acetic acid (203302-97-0) → 3-(trifluoromethoxy)benzyl bromide (159689-88-0)

Guidance literature:

With silver triflate-bis(1,10-phenanthroline) complex; dibromoisocyanuric acid; In 1,2-dichloro-ethane; at 20 ℃; for 10h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.orglett.7b00439

Reference yield: 100.0%

tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-(3,5-difluorobenzyl)-2,2-dimethyloxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate (869527-87-7) + 3-(trifluoromethoxy)benzyl bromide (159689-88-0) → (2R,4R)-2-[(4S,5S)-3-acetyl-4-(3,5-difluorobenzyl)-2,2-dimethyloxazolidin-5-yl]-4-(3-trifluoromethoxy-benzyloxy)pyrrolidine-1-carboxylic acid tert-butyl ester (869530-97-2)

Guidance literature:

With sodium hydride; In DMF (N,N-dimethyl-formamide); for 1.08333h;

Reference yield: 99.0%

C17H18N2O (1188489-26-0) + 3-(trifluoromethoxy)benzyl bromide (159689-88-0) → C25H23F3N2O2 (1188489-34-0)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at 10 - 20 ℃; Inert atmosphere;

upstream raw materials:

2-(3-(trifluoromethoxy)phenyl)acetic acid

Downstream raw materials:

1-(3-trifluoromethoxy-benzyl)-1H-indole-2-carboxylic acid ethyl ester

1-(3-trifluoromethoxy-benzyl)-1H-indole-2-carboxylic acid

(2R,4R)-2-[(4S,5S)-3-acetyl-4-(3,5-difluorobenzyl)-2,2-dimethyloxazolidin-5-yl]-4-(3-trifluoromethoxy-benzyloxy)pyrrolidine-1-carboxylic acid tert-butyl ester

4-[bis-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoro-2-butanol

Refernces