1,3,3-Trimethyl-2-methyleneindoline

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:118-12-7

MDL number:MFCD00005813

EINECS number:204-235-1

RTECS number:NM1926500

BRN number:131162

PubChem number:24889678

Physical property data

1. Properties: dark red liquid

2. Density (g/mL, 25℃): 0.979

3. Relative vapor density (g/mL, air=1 ): Undetermined

4. Melting point (ºC): -8

5. Boiling point (ºC, normal pressure): 248

6. Boiling point (ºC) , KPa): Undetermined

7. Refractive index: 1.578

8. Flash point (ºC): 102

9. Specific rotation (º) : 229

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12 . Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

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15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in hot ethanol, soluble in Insoluble in ethanol, chloroform, ether, insoluble in water.

Toxicological data

None yet

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 55.90

2. Molar volume (cm³/mol): 171.6

3. Isotonic specific volume (90.2K ): 420.7

4. Surface tension (dyne/cm): 36.1

5. Polarizability (10^-24cm³): 22.16

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 229

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

Stable at room temperature and pressure, avoid contact with strong oxidants.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and water sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is produced by condensation and ring-closing reaction of phenylhydrazine and methyl ethyl ketone, then methylation with methyl toluenesulfonate, and then neutralized with ammonia water. Put water, phenylhydrazine and sulfuric acid into the reaction pot, heat it to 80°C, add methyl ethyl ketone dropwise, and control the feeding temperature at 80-90°C. After the addition is completed, continue the reaction at 90-100°C for 1.5 hours. Cool to 70°C, add xylene, let it stand to separate the lower layer of water, and wash the xylene layer again with water. Add methyl p-toluenesulfonate, heat, react at 155-160°C for 3 hours, then react at 160-165°C for 3 hours, dilute the reaction material in water, and add 20% ammonia dropwise at 70-90°C until the pH value is greater than 8. Let it stand for stratification, distill the upper oil layer under reduced pressure, and collect the fractions above 80°C (1.33-2.67kPa) as the finished product. The yield is about 70%.

Purpose

It can be used as a dye intermediate to produce cationic golden X-GL, cationic pink FG, cationic brilliant red 5-GN, cationic red 6B, cationic bright red 3GL, etc.