(S)-1-(4-bromophenyl)-2,2,2-trifluoroethanol

Base Information

• Chemical Name: (S)-1-(4-bromophenyl)-2,2,2-trifluoroethanol
• CAS No.: 80418-13-9
• Molecular Formula: C₈H₆BrF₃O
• Molecular Weight: 255.034
• DSSTox Substance ID: DTXSID70505335
• Nikkaji Number: J1.049.035I
• Mol file: 80418-13-9.mol

Synonyms:(S)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;80418-13-9;(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(1S)-1-(4-Bromophenyl)-2,2,2-trifluoroethan-1-ol;MFCD14707649;SCHEMBL609900;DTXSID70505335;PHWPRSZULISLMK-ZETCQYMHSA-N;AKOS015855501;AKOS015907824;BS-50502;A9953;CS-0093785;(S)-4-Bromo--(trifluoromethyl)benzenemethanol;EN300-1931450;(|AS)-4-Bromo-|A-(trifluoromethyl)benzenemethanol

Chemical Property of (S)-1-(4-bromophenyl)-2,2,2-trifluoroethanol

Chemical Property:

• Vapor Pressure: 0.00155mmHg at 25°C
• Melting Point: 54-56 °C
• Boiling Point: 282.8°C at 760 mmHg
• PKA: 11.68±0.10(Predicted)
• Flash Point: 124.8°C
• PSA: 20.23000
• Density: 1.665g/cm³
• LogP: 3.04480
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 253.95541
• Heavy Atom Count: 13
• Complexity: 163

Purity/Quality:

97% ^*data from raw suppliers

(S)-1-(4-Bromophenyl)-2,2,2-trifluoroethanol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(C(F)(F)F)O)Br
• Isomeric SMILES: C1=CC(=CC=C1[C@@H](C(F)(F)F)O)Br

Technology Process of (S)-1-(4-bromophenyl)-2,2,2-trifluoroethanol

There total 24 articles about (S)-1-(4-bromophenyl)-2,2,2-trifluoroethanol 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: 100.0%

4'-bromo-2,2,2-trifluoroacetophenone (16184-89-7) → 1-(4-bromo-phenyl)-2,2,2-trifluoro-ethanol (80418-12-8,80418-13-9,76911-73-4)

Guidance literature:

With sodium tetrahydroborate; sodium hydroxide; In methanol; at 20 ℃; for 1.5h;

DOI:10.1016/j.bmc.2012.12.035

Reference yield: 99.0%

4'-bromo-2,2,2-trifluoroacetophenone (16184-89-7) → (S)-1-(4-bromophenyl)-2,2,2-trifluoroethan-1-ol (76911-73-4,80418-12-8,80418-13-9)

Guidance literature:

With Evo-1.1.200; nicotinamide adenine dinucleotide; magnesium chloride; In isopropyl alcohol; at 30 ℃; for 4h; pH=7.5; Reagent/catalyst; stereoselective reaction; Enzymatic reaction;

DOI:10.1002/cctc.201901351

Reference yield: 94.0%

(trifluoromethyl)trimethylsilane (81290-20-2) + 4-bromo-benzaldehyde (1122-91-4) → 1-(4-bromo-phenyl)-2,2,2-trifluoro-ethanol (80418-12-8,80418-13-9,76911-73-4)

Guidance literature:

(trifluoromethyl)trimethylsilane; 4-bromo-benzaldehyde; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 4h;

With water; In N,N-dimethyl-formamide; for 4h; Acidic conditions;

DOI:10.1016/j.tetlet.2013.06.045

upstream raw materials:

4'-bromo-2,2,2-trifluoroacetophenone

4-bromo-benzaldehyde

N,N-dimethyl-(1-phenyl-2,2,2-trifluoroethoxytrimethylsilyl)-amine

trifluoromethan

Downstream raw materials:

1-(4-bromophenyl)-2,2,2-trifluoroethyl trilfuoromethanesulfonate

1-(p-bromophenyl)-2,2,2-trifluoroethyl tosylate

4'-bromo-2,2,2-trifluoroacetophenone

2,2,2-trifluoro-1-(3'-fluoro-[1,1'-biphenyl]-4-yl)ethan-1-ol