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| Targets |
2-Fluorobenzoic acid is a synthetic intermediate and pharmaceutical building block. As a building block, it does not have specific biological receptors as its primary targets. The fluorinated benzoic acid scaffold is a privileged structure in medicinal chemistry, and the fluorine substituent enhances metabolic stability and lipophilicity. The compound has been shown to be effective in treating autoimmune diseases by inhibiting the production of inflammatory cytokines. Its primary applications are as a synthetic intermediate for pharmaceuticals and as a research chemical.
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| ln Vitro |
2-Fluorobenzoic acid can be utilized to create analogs of zaragozic acid A. utilized as a bridge in the synthesis of organic compounds as well.
In vitro, 2-fluorobenzoic acid is used as a biochemical reagent and organic compound for biomedical research. It is used in organic synthesis and as a pharmaceutical intermediate. The compound has been shown to be effective in treating autoimmune diseases by inhibiting the production of inflammatory cytokines. Cellular assays may evaluate its anti-inflammatory activity or the activity of compounds synthesized from it. The compound's fluorinated benzoic acid scaffold allows for various chemical transformations. |
| ln Vivo |
In vivo, 2-fluorobenzoic acid has been shown to be effective in treating autoimmune diseases, such as lupus and rheumatoid arthritis, by inhibiting the production of inflammatory cytokines. The compound is classified for research use and is not intended for human or veterinary therapeutic applications without further development. Its anti-inflammatory properties suggest potential for therapeutic applications. Specific in vivo data for therapeutic applications is limited but promising.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 2-fluorobenzoic acid may evaluate its anti-inflammatory activity. A standard protocol involves incubating the compound with immune cells or purified enzymes in appropriate buffer systems. The compound is dissolved in DMSO or water and diluted to working concentrations. Inflammatory cytokine production (e.g., TNF-α, IL-6) is measured by ELISA. Enzyme activity is measured by quantifying substrate conversion using appropriate methods. IC₅₀ values are calculated from dose-response curves. The compound's ability to inhibit cytokine production is evaluated.
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| Cell Assay |
Cellular assays for 2-fluorobenzoic acid typically evaluate its anti-inflammatory activity. A standard protocol involves culturing immune cells (e.g., macrophages, lymphocytes) in growth medium at 37°C with 5% CO₂. Cells are stimulated with LPS or other inflammatory stimuli and treated with varying concentrations of the compound. Inflammatory cytokine production is measured by ELISA. Nitric oxide production is measured using the Griess reaction. Cell viability is assessed using MTT or similar assays. IC₅₀ values are calculated from dose-response curves.
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| Animal Protocol |
In vivo animal studies for 2-fluorobenzoic acid would typically evaluate its anti-inflammatory efficacy in autoimmune disease models. A common protocol involves administering the compound to rodents with induced autoimmune diseases (e.g., lupus, rheumatoid arthritis models). Disease severity, inflammatory markers, and cytokine levels are monitored. Pharmacokinetics and safety are assessed. The compound's ability to reduce inflammation and disease symptoms is evaluated. Specific in vivo protocols are not available in the public literature.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 2-fluorobenzoic acid is limited. The compound has a molecular weight of 140.11 g/mol and a molecular formula of C₇H₅FO₂. It is a solid at room temperature with a melting point of 122-125°C. It has a density of 1.46 g/cm³ and is soluble in water at 7.2 g/L. It is stored below +30°C. As a fluorinated benzoic acid, it may undergo metabolic conjugation and oxidation. Specific ADME data is not available.
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| Toxicity/Toxicokinetics |
2-Fluorobenzoic acid is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored in a dry, cool place away from incompatible materials. Acute toxicity data is not readily available in the public literature. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values are available in the public domain.
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| Additional Infomation |
2-Fluorobenzoic acid is a 2-halobenzoic acid, meaning benzoic acid with a fluorine substituent at the 2-position. It is both a fluorobenzoic acid and a 2-halobenzoic acid. It is the conjugate acid of 2-fluorobenzoic acid esters.
2-Fluorobenzoic acid (o-Fluorobenzoic acid, CAS 445-29-4) is a biochemical reagent with the molecular formula C₇H₅FO₂. It is used as a pharmaceutical intermediate in organic synthesis and has been shown to be effective in treating autoimmune diseases by inhibiting inflammatory cytokine production. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. |
| Molecular Formula |
C7H5FO2
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| Molecular Weight |
140.11
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| Exact Mass |
140.027
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| CAS # |
445-29-4
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| Related CAS # |
2-Fluorobenzoic acid-d4;646502-89-8
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| PubChem CID |
9935
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
244.7±13.0 °C at 760 mmHg
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| Melting Point |
122-125 °C(lit.)
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| Flash Point |
101.8±19.8 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.537
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| LogP |
1.86
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
10
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| Complexity |
136
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| Defined Atom Stereocenter Count |
0
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| SMILES |
FC1=C([H])C([H])=C([H])C([H])=C1C(=O)O[H]
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| InChi Key |
NSTREUWFTAOOKS-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
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| Chemical Name |
2-fluorobenzoic acid
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.1372 mL | 35.6862 mL | 71.3725 mL | |
| 5 mM | 1.4274 mL | 7.1372 mL | 14.2745 mL | |
| 10 mM | 0.7137 mL | 3.5686 mL | 7.1372 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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