N-benzyl-N-ethyl m-toluidine

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:119-94-8

MDL number:MFCD00025950

EINECS number:204-359-6

RTECS number:None

BRN number:None

PubChem number:24846580

Physical property data

1. Properties: light yellow oily liquid

2. Density (g/mL, 25℃): 0.770

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

4. Melting point (ºC): Undetermined 1

5. Boiling point (ºC, normal pressure): 161-162

6 . Boiling point (ºC, KPa): Undetermined

7. Refractive index: 1.5870

8. Flash point (ºC): 162

9. Specific rotation Degree (º): Undetermined

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

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

Ecological data

None

Molecular structure data

1. Molar refractive index: 74.51

2. Molar volume (cm³/mol): 220.9

3. Isotonic specific volume (90.2K ): 558.8

4. Surface tension (dyne/cm): 40.9

5. Polarizability (10^-24cm³): 29.53

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 208

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. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

1. N-ethyl m-toluidine method In the reaction, the acid binding agents are sodium hydroxide aqueous solution and sodium carbonate. The ratio of N-ethyl m-toluidine to benzyl chloride is 1: (0.95~1.05) (molar ratio). The reaction temperature is successively raised at 40°C and 100°C to the end point, and then separated by reducing water. The oil layer The product is obtained by distillation under reduced pressure. From 1000kg N-ethyl m-toluidine, at least 1350kg N-ethyl-N-benzyl m-toluidine can be obtained.

2. Meta-toluidine method: After using ethyl chloride (or ethanol) as the alkylating agent to prepare N-ethyl meta-toluidine, the product is obtained in the same way as the previous method.

Purpose

Dye intermediates. Used to prepare triarylmethane series acid dyes, such as Acid Brilliant Blue G, C.I.Acid Blue 90, 91, 109 and W001 Discharge Blue GN, etc.