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5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole
1. Basic Information
Name: 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole
Alias: 5-(Difluoromethoxy)-1H-benzo[d]imidazole-2-thiol, Pantoprazole Side Chain Intermediate
CAS No.: 97963-62-7
MDL No.: MFCD00467504
Molecular Formula: C8H6F2N2OS
Molecular Weight: 216.21
Category: Benzimidazole pharmaceutical intermediate, proton pump inhibitor raw material, fluorinated heterocyclic synthetic building block, medicinal chemistry research reagent
2. Physical and Chemical Properties
Physical Properties
- Appearance: Off-white to pale beige crystalline powder
- Odor: Faint mild sulfur heterocyclic odor
- Solubility: Slightly soluble in methanol, ethanol, DMSO and DMF; practically insoluble in water, ethyl acetate, alkanes and ether
- Melting Point: 239–243 °C
- Predicted Boiling Point: 303.5 ± 52.0 °C (760 mmHg)
- Predicted Density: 1.52 ± 0.1 g/cm3
- Hygroscopy: Moderately hygroscopic, prone to caking under high humidity environment
- Aqueous property: Weakly acidic thiol-benzimidazole compound; stable in neutral cold water at ambient temperature
Chemical Properties
- Molecular structure: Benzimidazole parent ring with difluoromethoxy group at C5 and thiol (-SH) group at C2; contains fluorinated ether, reactive thiol and imidazole NH functional groups
- Thiol reactivity: The C2-SH group undergoes nucleophilic substitution with pyridinium chloride intermediates to construct pantoprazole skeleton; readily oxidized to disulfide impurities under air exposure
- Difluoromethoxy characteristic: Fluorinated substituent improves drug lipophilicity, metabolic stability and gastric tissue targeting performance of final APIs
- Ring reactivity: Imidazole NH can be alkylated or acylated; benzene ring enables electrophilic modification for novel benzimidazole drug development
- Photostability: Light-sensitive; long-term UV irradiation accelerates air oxidation and discoloration
- Thermal stability: Stable below 220 °C; heating above melting point releases toxic sulfur and fluoride volatile fumes
- Compatibility: Compatible with anhydrous polar aprotic solvents; incompatible with strong oxidants, concentrated strong acid and alkaline heating conditions
3. Main Application Fields
1. Pantoprazole API Core Synthetic Intermediate (Core Application)
Exclusive key raw material for industrial synthesis of pantoprazole, a proton pump inhibitor drug for gastric ulcer, esophagitis and acid reflux treatment
2. Novel Benzimidazole Drug Research Substrate
Building block for developing anti-diabetic α-glucosidase inhibitors, anti-inflammatory and anti-tumor small-molecule candidates with difluoromethoxy benzimidazole scaffold
3. Medicinal Chemistry Laboratory Reagent
Standard fluorinated thiol-benzimidazole model compound for thiolation, heterocyclic coupling and fluorinated substituent pharmacokinetic research
4. Fine Chemical Fluorine Heterocyclic Intermediate
Precursor for synthesizing fluorinated corrosion inhibitors and metal chelating agents
4. Quality Specification Table
| Test Item | Standard Specification |
| CAS Number | 97963-62-7 |
| Molecular Formula | C8H6F2N2OS |
| Appearance | Uniform off-white crystalline powder without dark discoloration or agglomeration |
| HPLC Purity | Pharmaceutical Grade ≥99.0%, Lab Research Grade ≥99.5% |
| Melting Point | 239–243 °C |
| Water Content (KF) | ≤0.30% |
| Residue on Ignition | ≤0.05% |
| Single Unknown Impurity | ≤0.10% |
| Disulfide Oxidation Impurity | ≤0.20% |
| Heavy Metals (Pb) | ≤10 ppm |
| Packaging | Light-proof nitrogen-filled aluminum foil vacuum bag; bulk 25kg PE lined fiber drum |
| Storage Condition | Hermetically sealed cool dry warehouse at 2–25 °C, full light shielding, strictly isolated from humid air and oxidants |
| Transportation Requirement | Hygroscopic light-sensitive fluorinated benzimidazole powder, moisture-proof sealed packaging, separated from corrosive hazardous goods |
| Shelf Life | 24 months under nitrogen vacuum sealed storage |
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