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:55-91-4

MDL number:MFCD00008873

EINECS number:200-247-6

RTECS number:TE5075000

BRN number:1723307

PubChem number:24893303

Physical property data

1. Character: Colorless liquid.

2. Density (g/mL,25/4℃):1.055

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

4. Melting point (oC):82

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

6. Boiling point (oC,5.2kPa）：（9 mmHg)62℃（1.200kPa).

7. Refractive index:1.3830

8. Flash Point (oC): Undetermined

9. Specific optical 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. Oil and water (octanol/Logarial value of the partition coefficient (water): Undetermined

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

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

19. Solubility:25℃solubility in water (mass fraction)1.54%(decomposition, pHValue approx.2.5). Not easily soluble in mineral oil.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 40.29

2. Molar Volume (m³/mol）：170.6

3. isotonic specific volume (90.2K):386.5

4. Surface Tension (dyne/cm):26.3

5. Polarizability（10^-24cm³): 15.97

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 35.5

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 144

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

Storage method

This product should be sealed and stored in a cool, dark place.

Synthesis method

None

Purpose

enzyme inhibitor. Medical choline functional agent.

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