3-Bromo-5-fluorobenzoic acid

Base Information

• Chemical Name: 3-Bromo-5-fluorobenzoic acid
• CAS No.: 176548-70-2
• Molecular Formula: C7H4BrFO2
• Molecular Weight: 219.01
• Hs Code.: 29163100
• European Community (EC) Number: 630-282-6
• DSSTox Substance ID: DTXSID10378388
• Wikidata: Q72455835
• Mol file: 176548-70-2.mol

Synonyms:3-Bromo-5-fluorobenzoic acid;176548-70-2;3-Bromo-5-fluorobenzoicacid;Benzoic acid, 3-bromo-5-fluoro-;MFCD01569540;3-fluoro-5-bromobenzoic acid;3-bromo-5-fluoro-benzoic Acid;3-bromo-5-fluoro benzoic acid;SCHEMBL560207;DTXSID10378388;KLSLJMGWUPAQGZ-UHFFFAOYSA-N;AKOS005255018;AB09246;AC-3910;CS-W002790;PS-7899;NCGC00341565-01;SY016894;3-Bromo-5-fluorobenzoic acid, AldrichCPR;AM20061158;B3782;FT-0643707;EN300-39998;AB01333654-02;J-512014;Z406678876

Chemical Property of 3-Bromo-5-fluorobenzoic acid

Chemical Property:

• Appearance/Colour: white solid
• Vapor Pressure: 0.002mmHg at 25°C
• Melting Point: 140 °C
• Refractive Index: 1.524
• Boiling Point: 303.3 °C at 760 mmHg
• PKA: 3.47±0.10(Predicted)
• Flash Point: 137.3 °C
• PSA: 37.30000
• Density: 1.789 g/cm³
• LogP: 2.28640
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 217.93787
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

99% ^*data from raw suppliers

3-Bromo-5-fluorobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-36-22
• Safety Statements: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1F)Br)C(=O)O
• Uses: 3-Bromo-5-fluorobenzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.

Technology Process of 3-Bromo-5-fluorobenzoic acid

There total 7 articles about 3-Bromo-5-fluorobenzoic 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: 94.0%

3-bromo-5-fluorobenzonitrile (179898-34-1) → 3-bromo-5-fluorobenzoic acid (176548-70-2)

Guidance literature:

With water; sodium hydroxide; for 2h; Reflux;

DOI:10.1016/j.bmcl.2012.08.100

Reference yield: 89.0%

carbon dioxide (124-38-9,18923-20-1) + 1,3-dibromo-5-fluorobenzene (1435-51-4) → 3-bromo-5-fluorobenzoic acid (176548-70-2)

Guidance literature:

With n-butyllithium; butyl magnesium bromide; In tetrahydrofuran; hexane; at 0 ℃;

DOI:10.1002/ejoc.200500552

Reference yield:

3-bromo-5-fluoro-4-triethylsilanyl-benzoic acid → 3-bromo-5-fluorobenzoic acid (176548-70-2)

Guidance literature:

With tetrabutyl ammonium fluoride; In N,N-dimethyl-formamide; at 155 ℃;

DOI:10.1002/ejoc.200500552

upstream raw materials:

carbon dioxide

1,3-dibromo-5-fluorobenzene

(2-bromo-6-fluorophenyl)triethylsilane

3-fluorobromobenzene

Downstream raw materials:

5-fluoro-3-hydroxymethylbromobenzene

3-fluoro-5-pyridin-3-yl-benzoic acid

3-(5-fluoro-pyridin-2-yl)-5-(3-fluoro-5-bromophenyl)-1,2,4-oxadiazole

3-(2-Pyridyl)-5-(3-fluoro-5-bromophenyl)-1,2,4-oxadiazole

Refernces

• 1、 -. "INHIBITORS OF STEAROYL-COA DESATURASE". . . Retrieved 2009/06/27.
• 2、 -. "Amine derivatives". . . Retrieved 2008/06/13.