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11-Chloro-dibenzo[b,f][1,4]thiazepine
1. Basic Information
Name: 11-Chloro-dibenzo[b,f][1,4]thiazepine
Alias: 11-Chlorodibenzo[b,f][1,4]thiazepine
CAS No.: 13745-86-3
Molecular Formula: C13H8ClNS
Molecular Weight: 245.73
2. Physical and Chemical Properties
Physical Properties
- Appearance: Off-white to light yellow crystalline powder
- Odor: Faint heterocyclic organic odor
- Solubility: Soluble in CHCl3, THF, toluene, acetone; slightly soluble in CH3OH and C2H5OH; insoluble in H2O
- Melting Point: 162–166 °C
- Hygroscopicity: Non-hygroscopic under normal ambient humidity
- Aqueous Characteristic: Lipophilic neutral sulfur-nitrogen heterocyclic compound, insoluble in water
Chemical Properties
- Molecular Structure: Fused dibenzo seven-membered thiazepine ring with Cl substituent at the 11-position, containing S and N heteroatoms in the central ring
- Halogen Reactivity: Aryl chlorine can undergo nucleophilic substitution reactions with amines, alkoxides
- Oxidation Characteristic: Gradually darkens under long-term air and UV light exposure
- Thermal Stability: Stable below 120 °C; partial decomposition occurs upon prolonged heating above melting point
- Photostability: Sensitive to ultraviolet irradiation, light generates oxidative impurities
- Compatibility: Compatible with common organic solvents and non-alkaline resin systems; incompatible with strong oxidants, concentrated strong alkali and heavy metal salts
3. Main Application Fields
1. Pharmaceutical Synthetic Intermediate (Core Application)
Key precursor for synthesizing dibenzothiazepine antipsychotic APIs, used for preparing psychotropic and central nervous system regulating drugs
2. Heterocyclic Organic Synthetic Building Block
Raw material for developing sulfur-containing heterocyclic ligands, bioactive screening compounds
3. HPLC Reference Standard
Reference substance for qualitative and quantitative detection of thiazepine drug intermediates
4. Quality Specification Table
| Test Item | Standard Index |
| CAS Number | 13745-86-3 |
| Molecular Formula | C13H8ClNS |
| Appearance | Off-white crystalline powder |
| HPLC Purity | Synthetic Intermediate Grade ≥99.0% |
| Water Content (KF) | ≤0.30% |
| Melting Range | 162–166 °C |
| Residue on Ignition | ≤0.10% |
| Single Unknown Impurity | ≤0.10% |
| Heavy Metals (Pb1) | ≤10 ppm |
| Packaging | Nitrogen-purged amber aluminum foil vacuum bag / 25kg PE-lined fiber drum |
| Storage Condition | Hermetically sealed in cool dark warehouse below 25 °C; isolated from light, air oxidants and alkaline chemicals |
| Transportation Requirement | Light-sensitive heterocyclic solid, light-proof fully sealed packaging |
| Shelf Life | 24 months under nitrogen-sealed vacuum packaging |
Safety Warning
Irritant halogenated heterocyclic solid. Dust severely irritates eyes, respiratory tract and skin; long-term skin contact may induce allergic inflammation. Conduct all operations in ventilated fume hood with dust mask, chemical-resistant gloves and full-face sealed goggles. Maintain airtight storage to avoid photooxidation discoloration. Waste liquid requires organic solvent recovery and neutralization treatment; solid waste is classified as organic hazardous waste and must be disposed by professional hazardous waste institutions.
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