 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C6H5CLO2 |
| Molecular Weight | 144.56 |
| Exact Mass | 143.997 |
| CAS # | 2138-22-9 |
| PubChem CID | 16496 |
| Appearance | Light yellow to light brown solid powder |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 267.1±20.0 °C at 760 mmHg |
| Melting Point | 90-94 °C(lit.) |
| Flash Point | 115.3±21.8 °C |
| Vapour Pressure | 0.0±0.6 mmHg at 25°C |
| Index of Refraction | 1.629 |
| LogP | 2.15 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 9 |
| Complexity | 97.1 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1C([H])=C([H])C(=C(C=1[H])O[H])O[H] |
| InChi Key | WWOBYPKUYODHDG-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H |
| Chemical Name | 4-chlorobenzene-1,2-diol |
| 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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
| References |
[1]. Pankaj Kumar Arora, et al. Novel degradation pathway of 4-chloro-2-aminophenol via 4-chlorocatechol in Burkholderia sp. RKJ 800. Environ Sci Pollut Res Int. 2014 Feb;21(3):2298-2304. [2]. Raffaella Caglio, et al. Fine-tuning of catalytic properties of catechol 1,2-dioxygenase by active site tailoring. Chembiochem. 2009 Apr 17;10(6):1015-24. |
| Additional Infomation |
4-chlorocatechol is a chlorocatechol that is catechol substituted by a chloro group at position 4. It has a role as a bacterial xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorocatechol. 4-Chlorocatechol has been reported in Bos taurus with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (691.75 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (17.29 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 (17.29 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 (17.29 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 | 6.9175 mL | 34.5877 mL | 69.1754 mL | |
| 5 mM | 1.3835 mL | 6.9175 mL | 13.8351 mL | |
| 10 mM | 0.6918 mL | 3.4588 mL | 6.9175 mL |