Physicochemical Properties
| Molecular Formula | C₁₃H₁₀O₃ |
| Molecular Weight | 214.22 |
| Exact Mass | 214.062 |
| CAS # | 3739-38-6 |
| Related CAS # | 3-Phenoxybenzoic acid-13C6;1793055-05-6 |
| PubChem CID | 19539 |
| Appearance | White to off-white solid powder |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 372.9±25.0 °C at 760 mmHg |
| Melting Point | 147-149 °C(lit.) |
| Flash Point | 145.7±16.7 °C |
| Vapour Pressure | 0.0±0.9 mmHg at 25°C |
| Index of Refraction | 1.608 |
| LogP | 3.91 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 16 |
| Complexity | 233 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | NXTDJHZGHOFSQG-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) |
| Chemical Name | 3-phenoxybenzoic acid |
| Synonyms | 3Phenoxybenzoic acid; 3 Phenoxybenzoic acid |
| HS Tariff Code | 2934.99.9001 |
| 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) |
Biological Activity
| ADME/Pharmacokinetics |
Metabolism / Metabolites 3-Phenoxybenozoic acid has known human metabolites that include 3-Phenoxybenzoylglycine and 3-Phenoxybenzoic acid glucuronide. |
| Additional Infomation | 3-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~25 mg/mL (~116.70 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (11.67 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (11.67 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (11.67 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.6681 mL | 23.3405 mL | 46.6810 mL | |
| 5 mM | 0.9336 mL | 4.6681 mL | 9.3362 mL | |
| 10 mM | 0.4668 mL | 2.3340 mL | 4.6681 mL |