4-Bromo-3-fluorobenzoic acid

Base Information

• Chemical Name: 4-Bromo-3-fluorobenzoic acid
• CAS No.: 153556-42-4
• Molecular Formula: C7H4BrFO2
• Molecular Weight: 219.01
• Hs Code.: 2916399090
• European Community (EC) Number: 630-193-2
• DSSTox Substance ID: DTXSID70378389
• Wikidata: Q72455832
• Mol file: 153556-42-4.mol

Synonyms:4-BROMO-3-FLUOROBENZOIC ACID;153556-42-4;Benzoic acid, 4-bromo-3-fluoro-;MFCD00672932;4-bromo-3-fluoro-benzoic Acid;4-Bromo-3-fluorobenzoicacid;3-fluoro-4-bromobenzoic acid;SCHEMBL286942;4-bromo-3-fluoro benzoic acid;DTXSID70378389;RMYOGXPGIDWJLU-UHFFFAOYSA-N;BCP24582;AKOS005257999;AB06858;CS-W002663;PS-7893;SY008839;4-Bromo-3-fluorobenzoic acid, AldrichCPR;AM20060107;FT-0601251;EN300-52692;J-009025;J-514720;Z756477072

Chemical Property of 4-Bromo-3-fluorobenzoic acid

Chemical Property:

• Appearance/Colour: white crystal powder
• Vapor Pressure: 0.000663mmHg at 25°C
• Melting Point: 207 °C
• Boiling Point: 296.1 °C at 760 mmHg
• PKA: 3.63±0.10(Predicted)
• Flash Point: 132.9 °C
• PSA: 37.30000
• Density: 1.789 g/cm³
• LogP: 2.28640
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• 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:

98% ^*data from raw suppliers

4-Bromo-3-fluorobenzoicacid ^*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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Bromo-3-fluorobenzoic acid

There total 4 articles about 4-Bromo-3-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%

4-bromo-3-fluorotoluene (452-74-4) → 4-bromo-3-fluorobenzoic acid (153556-42-4)

Guidance literature:

With pyridine; potassium permanganate; for 40h; Heating;

DOI:10.1016/S0960-894X(01)00162-7

Reference yield: 73.0%

1-(4-bromo-3-fluorophenyl)ethan-1-one (304445-49-6) → 4-bromo-3-fluorobenzoic acid (153556-42-4)

Guidance literature:

With copper (II) nitrate tetrahydrate; oxygen; In acetonitrile; at 180 ℃; for 1.5h; under 18751.9 Torr; Green chemistry;

Reference yield:

Potassium permanganate (KMnO4) + 4-bromo-3-fluorotoluene (452-74-4) → 4-bromo-3-fluorobenzoic acid (153556-42-4)

Guidance literature:

With pyridine; potassium permanganate; In water;

upstream raw materials:

4-bromo-3-fluorotoluene

1-(4-bromo-3-fluorophenyl)ethan-1-one

Downstream raw materials:

4-bromo-3-fluoro-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide

4-bromo-3-(2-methoxyethoxy)benzoic acid

C₂₁H₁₉BrFN₃O₂

azepan-1-yl-(4-bromo-3-fluoro-phenyl)-methanone

Refernces

• 1、 -. "HISTONE DEACETYLASE INHIBITORS". Page/Page column 13; 14. . Retrieved 2012/05/04.
• 2、 -. "4- (4- (IMIDAZOL-4-YL) PYRIMIDIN-2-YLAMINO) BENZAMIDES AS CDK INHIBITORS". Page/Page column 80. . Retrieved 2008/06/13.