N-Benzyl-N-methylethanolamine N-Benzyl-N-methylethanolamine

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:101-98-4

MDL number:MFCD00002847

EINECS number:202-994-3

RTECS number:None

BRN number:366412

PubChem number:24862653

Physical property data

1. Properties: liquid.

2. Density (g/mL, 25℃): 1.017

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

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC, 2mmHg): 95-105

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7. Refractive index: 1.529

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

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) distribution coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 50.32

2. Molar volume (cm³/mol): 160.0

3. Isotonic specific volume (90.2K ): 405.8

4. Surface tension (dyne/cm): 41.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 19.95

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: 2

4. Number of rotatable chemical bonds: 4

5. Interaction�Number of isomers: None

6. Topological molecule polar surface area 23.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 110

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat 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

First react benzyl chloride and ethanolamine to obtain 2-(N-benzyl)aminoethanol, and then react with paraformaldehyde in formic acid at a temperature of 70-80°C to obtain N-benzyl-N-methyl ethanolamine.

Purpose

Used as an intermediate for the calcium antagonist Nicardipine.