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

Chemical Properties

off-white needles and chunks

Uses

3,5-Difluorobenzoic Acid can be used as reactant/reagent in Rh(III)-catalyzed regioselective heterocyclization of benzoic acids with acrylates to give phthalides with water as the solvent

General Description

3,5-Difluorobenzoic acid forms dimers that were stabilized by hydrogen bonds between carboxyl groups. The on-line determination of 3,5-difluorobenzoic acid in water was studied using membrane inlet mass spectrometry with in-membrane preconcentration.

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

• 461-96-1 3,5-difluorobromobenzene 
• 121602-93-5 3,4,5-trifluorobenzoic acid 
• 124-38-9 carbon dioxide 
• 6482-39-9 sodium methyl carbonate 
• 64248-63-1 3,5-difluorobenzonitrile 
• 350-19-6 ethyl 3,5-difluorobenzoate 
• 2713-34-0 3,5-difluorophenol 
• 32085-88-4 3,5-difluorobenzaldehyde 
• 1949-51-5 3,5-diaminobenzoic acid ethyl ester 
• 184910-37-0 (4-bromo-2,6-difluorophenyl)triethylsilane 
• 651027-03-1 (3-bromo-2,6-difluorophenyl)triethylsilane 
• 651027-02-0 1-triethylsilyl-2,6-difluorobenzene 
• 651027-07-5 3,5-difluoro-4-(triethylsilyl)benzoic acid 
• 652-18-6 2,3,5,6-tetrafluorobenzoic acid 

Downstream Products

• 230628-52-1 6-(3,5-difluoro-benzoyl)-3H-benzooxazol-2-one 
• 380909-11-5 3-{4-[5-(3,5-difluoro-phenyl)-[1,2,4]oxadiazol-3-ylmethoxy]-phenyl}-2-isopropoxy-propionic acid methyl ester 
• 350-19-6 ethyl 3,5-difluorobenzoate 
• 1196701-27-5 (2S,3R)-N-(2-((3-pyridinyl)methyl)-1-azabicyclo[2.2.2]oct-3-yl)-3,5-difluorobenzamide 
• 1233091-74-1 C₁₄H₈F₃N₅O₃S 
• 299441-31-9 5-(3,5-difluorophenyl)-1,3,4-thiadiazol-2-amine 
• 1363281-33-7 5-(3,5-difluorobenzoyl)-4,5,6,7-tetrahydro-2-(phenoxymethyl)-oxazolo[5,4-c]pyridine 
• 126674-78-0 2-amino-3,5-difluorobenzoic acid 

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.