2-(Trifluoromethyl)phenothiazine

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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.