2-(Trifluoromethyl)phenothiazine
Structural formula
| Business number | 024H |
|---|---|
| Molecular formula | C13H8F3NS |
| Molecular weight | 267.27 |
| label |
2-Trifluoromethylphenothiazine |
Numbering system
CAS number:92-30-8
MDL number:MFCD00005018
EINECS number:202-145-7
RTECS number:SP5620000
BRN number:226580
PubChem ID:None
Physical property data
1. Character: Crystalline compound
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g/mL, air =1): Undetermined
4. Melting point (ºC): 188-190
5. Boiling point (ºC, normal pressure): Undetermined
6 . Boiling point (ºC, 5.2kPa): Not determined
7. Refractive index: Not determined
8. Flash point (ºC): Not determined
9 . Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12. Saturated vapor pressure (kPa, 60ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility : Undetermined
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 65.67
2. Molar volume (cm3/mol): 195.0
3. Isotonic specific volume (90.2K ): 492.2
4. Surface tension (dyne/cm): 40.5
5. Polarizability (10-24cm3): 26.03
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 5
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 37.3
7. Number of heavy atoms: 18
8. Surface charge: 0
9. Complexity: 307
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None yet
Storage method
This product should be stored in a sealed, cool, dry place.
Synthesis method
Use 2-carboxy-3-(trifluoromethyl)diphenylamine (i.e., the synthetic antibacterial agent flufenamic acid) through high-temperature catalytic decarboxylation (200°C, iron powder) to generate 3-(trifluoromethyl)diphenylamine. The latter is heated with sulfur in the presence of iodine, and the product is obtained after cyclization.
Purpose
Intermediates of trifluoperazine and fluphenazine.