Benzyl nicotinate benzyl nicotinate

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:94-44-0

MDL number:MFCD00023584

EINECS number:202-332-3

RTECS number:QT0850000

BRN number:159169

PubChem number:24886394

Physical property data

1. Properties: yellow liquid.

2. Density (g/mL, 20℃): 1.1165

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

4. Melting point (ºC): 24

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

6. Boiling point (ºC, 8mmHg): 177

7. Refractive index: 1.570

8. Flash point (ºC): 170

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 25ºC): 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) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Mouse oral LD50: 2188mg/kg; Mouse intravenous LD50: 100mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 60.60

2. Molar volume (cm³/mol): 181.2

3. Isotonic specific volume (90.2K ): 478.4

4. Surface tension (dyne/cm): 48.5

5. Polarizability (10-24cm3): 24.02

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: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 39.2

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 224

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 chemical bond configurationNumber of centers: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

None