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