3-Bromo-5-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 3-Bromo-5-(trifluoromethyl)benzoic acid
• CAS No.: 328-67-6
• Molecular Formula: C8H4BrF3O2
• Molecular Weight: 269.018
• Hs Code.: 29163990
• European Community (EC) Number: 630-026-3
• DSSTox Substance ID: DTXSID20454763
• Wikidata: Q72513384
• Mol file: 328-67-6.mol

Synonyms:3-Bromo-5-(trifluoromethyl)benzoic acid;328-67-6;3-bromo-5-trifluoromethylbenzoic acid;Benzoic acid, 3-bromo-5-(trifluoromethyl)-;MFCD03412186;5-bromo-3-(trifluoromethyl)benzoic acid;3-Bromo-5-trifluoromethylbenzoicacid;3-Bromo-5-(trifluoromethyl)benzoicacid;3-Bromo-5-trifluoromethyl-benzoic acid;SCHEMBL494019;DTXSID20454763;BBL100997;STL554791;3-trifluoromethyl-5-bromobenzoic acid;AKOS005256161;3-bromo-5-trifluoromethyl benzoic acid;5-bromo-3-trifluoromethyl-benzoic acid;AB14379;AC-3923;CS-W004826;PS-7297;3-Bromo-5-(trifluoromethyl) benzoic acid;SY016343;AM20060115;B4533;FT-0600633;EN300-118682;J-511980;3-bromo-5-(trifluoromethyl)benzoic acid;3-Bromo-5-trifluoromethylbenzoic acid

Chemical Property of 3-Bromo-5-(trifluoromethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Melting Point: 132.3-132.8 °C
• Refractive Index: 1.517
• Boiling Point: 284.324 °C at 760 mmHg
• PKA: 3.38±0.10(Predicted)
• Flash Point: 125.755 °C
• PSA: 37.30000
• Density: 1.774 g/cm³
• LogP: 3.16610
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 267.93468
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

98% ^*data from raw suppliers

3-Bromo-5-(trifluoromethyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)Br)C(=O)O

Technology Process of 3-Bromo-5-(trifluoromethyl)benzoic acid

There total 6 articles about 3-Bromo-5-(trifluoromethyl)benzoic acid 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: 90.0%

3-(trifluoromethyl)benzoic acid (454-92-2) → 3-bromo-5-(trifluoromethyl)benzoic acid (328-67-6)

Guidance literature:

With N-Bromosuccinimide; sulfuric acid; In trifluoroacetic acid; at 18 - 22 ℃; for 0.5h;

Reference yield: 87.0%

3-amino-5-(trifluoromethyl)benzoic acid (328-68-7) → 3-bromo-5-(trifluoromethyl)benzoic acid (328-67-6)

Guidance literature:

3-amino-5-(trifluoromethyl)benzoic acid; With hydrogen bromide; sodium nitrite; In water; at 0 ℃; for 1h;

With copper(ll) bromide; In water; at 20 ℃; for 16h;

Reference yield: 81.0%

carbon dioxide (124-38-9,18923-20-1) + 1-bromo-3-iodo-5-(trifluoromethyl)benzene (481075-59-6) → 3-bromo-5-(trifluoromethyl)benzoic acid (328-67-6)

Guidance literature:

1-bromo-3-iodo-5-(trifluoromethyl)benzene; With n-butyllithium; In tetrahydrofuran; hexane;

carbon dioxide; Further stages.;

DOI:10.1002/1099-0690(200208)2002:15<2508::AID-EJOC2508>3.0.CO;2-C

upstream raw materials:

carbon dioxide

1-bromo-3-iodo-5-(trifluoromethyl)benzene

3-bromo-1-trifluoromethylbenzene

2-bromo-1-iodo-4-(trifluoromethyl)benzene

Downstream raw materials:

3-bromo-5-(trifluoromethyl)-N-(3-(trifluoromethyl)phenyl)benzamide

3-bromo-5-trifluoromethyl-benzoic acid ethyl ester

(3‐bromo‐5‐(trifluoromethyl)phenyl)methanol

3-bromo-N-[(2S)-2-(4-fluorophenyl)penta-4-en-1-yl]-N-methyl-5-(trifluoromethyl)benzamide

Refernces

• 1、 -. "Dibenzyl Amine Compounds and Derivatives". Page/Page column 70. . Retrieved 2010/11/28.
• 2、 Marzi, Elena,Spitaleri, Andrea,Mongin, Florence,Schlosser, Manfred. "Fluoro- or trifluoromethyl-substituted benzyl and phenethyl alcohols: Substrates for metal-mediated site-selective functionalization". . p. 2508 - 2517. Retrieved 2007/10/03.