455-40-3

Basic information

• Product Name: 3,5-Difluorobenzoic acid
• Synonyms: 3,5-Difluorobenzoicacid98%;3,5-difluorophenylcarboxylic acid;3, 5 - two fluorine benzoic acid;3,5-DIFLUOROBENZOIC ACID;TIMTEC-BB SBB006663;RARECHEM AL BO 0255;3,5-Difluorobenzoicacid,97%;3,5-Difluorobenzoic
• CAS NO: 455-40-3
• Molecular Formula: C₇H₄F₂O₂
• Molecular Weight: 158.1
• EINECS: 1533716-785-6
• Product Categories: FINE Chemical & INTERMEDIATES;blocks;Carboxes;FluoroCompounds;Boronic Acid series;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Aromatic compound;Benzoic acid;Miscellaneous;Fluorobenzoic acids;C7;Carbonyl Compounds;Carboxylic Acids;Fluorine series
• Mol File: 455-40-3.mol
• Article Data: 16

Chemical Properties

• Melting Point: 121-123 °C(lit.)
• Boiling Point: 243.2 °C at 760 mmHg
• Flash Point: 100.9 °C
• Appearance: off-white needles and chunks
• Density: 1.3486 (estimate)
• Vapor Pressure: 0.0175mmHg at 25°C
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility: Chloroform (Soluble), Methanol (Slightly)
• PKA: 3.52±0.10(Predicted)
• BRN: 1940680
• CAS DataBase Reference: 3,5-Difluorobenzoic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 3,5-Difluorobenzoic acid(455-40-3)
• EPA Substance Registry System: 3,5-Difluorobenzoic acid(455-40-3)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39
• WGK Germany: 3
• HazardClass: IRRITANT
• Hazardous Substances Data: 455-40-3(Hazardous Substances Data)

Usage

Description

3,5-Difluorobenzoic acid is an organic compound characterized by its off-white needle and chunk-like appearance. It is known for forming dimers that are stabilized by hydrogen bonds between its carboxyl groups. 3,5-Difluorobenzoic acid has been studied for its determination in water using membrane inlet mass spectrometry with in-membrane preconcentration.

Uses

Used in Chemical Synthesis:
3,5-Difluorobenzoic acid is used as a reactant or reagent in the Rh(III)-catalyzed regioselective heterocyclization of benzoic acids with acrylates. This process results in the formation of phthalides, with water serving as the solvent. This application highlights the compound's utility in chemical synthesis, particularly in the creation of complex molecular structures.
Used in Pharmaceutical Industry:
While not explicitly mentioned in the provided materials, 3,5-difluorobenzoic acid, due to its chemical properties, could potentially be used in the pharmaceutical industry as a building block for the synthesis of various drug molecules. Its ability to participate in heterocyclization reactions makes it a valuable compound for the development of new pharmaceutical agents.
Used in Environmental Analysis:
The study of the on-line determination of 3,5-difluorobenzoic acid in water using membrane inlet mass spectrometry with in-membrane preconcentration suggests that this compound may also have applications in environmental analysis. It could be used to monitor and control the presence of this specific compound in water sources, contributing to water quality assessment and pollution control efforts.

InChI:InChI=1/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)/p-1

Upstream product

• 121602-93-5 3,4,5-trifluorobenzoic acid 
• 124-38-9 carbon dioxide 
• 461-96-1 3,5-difluorobromobenzene 
• 64248-63-1 3,5-difluorobenzonitrile 
• 350-19-6 ethyl 3,5-difluorobenzoate 
• 6482-39-9 sodium methyl carbonate 
• 2713-34-0 3,5-difluorophenol 
• 32085-88-4 3,5-difluorobenzaldehyde 
• 1949-51-5 3,5-diaminobenzoic acid ethyl ester 
• 138526-69-9 3,4,5-trifluoro-1-bromobenzene 
• 163733-96-8 3,4,5-trifluoro aniline 
• 372-39-4 3,5-difluoroaniline 
• 602-94-8 Pentafluorobenzoic acid 
• 184910-37-0 (4-bromo-2,6-difluorophenyl)triethylsilane 

Downstream Products

• 934397-71-4 3,5-difluorobenzoic-2,4,6-d₃ acid 
• 245657-97-0 C₃₇H₅₀F₂O₁₁Si 
• 1031857-98-3 2,6-difluoro-4-carboxylphenylboronic acid 
• 1220508-51-9 2-(3,5-difluorophenyl)-5-(2-fluoro-4-methoxyphenyl)-1,3,4-oxadiazole 
• 1146733-57-4 6-(3,5-difluoro-benzoyl)-3,4-dimethyl-3H-benzoxazol-2-one 
• 1146733-58-5 6-(3,5-difluoro-benzoyl)-4-methyl-3H-benzoxazol-2-one 
• 350-19-6 ethyl 3,5-difluorobenzoate 
• 129589-64-6 Methyl 4-<(tert-butoxycarbonyl)(methoxycarbonyl)amino>-2,6-difluorobenzoate 
• 129589-63-5 methyl 4-((tert-butyloxycarbonyl)amino)-2,6-difluorobenzoate 
• 226410-98-6 N'-<1-(4-N-benzyl-N-methylamino-2,6-difluorophenyl)-2-propyl>-N,N-dibenzylglycinamide 

Relevant articles and documents

The synthesis and analysis of [phenyl-14C(U)]BMS-770767 and [13C6]BMS-770767 for use in discovery biotransformation, human ADME and bioanalytical studies

Type 2 diabetes is a significant worldwide health problem. To support the development of BMS-770767 as an inhibitor of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) for type 2 diabetes was required the synthesis of carbon-14-labelled material for use in metabolic profiling and for the human adsorption, distribution, metabolism and excretion (ADME) study. Initially, [phenyl-14C(U)]BMS-770767 was synthesized in two steps from a late-stage intermediate and [14C(U)]2-chlorophenol to give the desired final product in 18% yield. Later, the synthesis was completed for the human ADME clinical study using a combination of the discovery and process chemistry routes under cGMP to prepare [phenyl-14C(U)]BMS-770767. The radiochemical purity of the synthesized [phenyl-14C(U)]BMS-770767 after dilution with unlabelled clinical grade BMS-770767 was 99.1% having a specific activity of 1.61 μCi/mg. In addition, to support the quantification of BMS-770767 in LC/MS analyses, [13C6]BMT-770767 was prepared in two steps from a late-stage intermediate and [13C6]2-chlorophenol.

Deuterium Exchange between Arenes and Deuterated Solvents in the Absence of a Transition Metal: Synthesis of D-Labeled Fluoroarenes

Fluoroarenes can be selectively deuterated by H/D exchange with common deuterated solvents in the presence of a catalytic amount of an alkali metal carbonate or, for the less acidic arenes, stoichiometric quantities of potassium phosphate. This is a susta

Sodium Methyl Carbonate as an Effective C1 Synthon. Synthesis of Carboxylic Acids, Benzophenones, and Unsymmetrical Ketones

Reported is the synthesis of carboxylic acids, symmetrical ketones, and unsymmetrical ketones with selectivity achieved by exploiting the differential reactivity of sodium methyl carbonate with Grignard and organolithium reagents.