benzyl nicotinate benzyl nicotinate
structural formula
| business number | 027n |
|---|---|
| molecular formula | c13h11no2 |
| molecular weight | 213.23 |
| label |
phenylmethyl nicotinate, niacinate, 3-pyridinecarboxylic acid phenylmethyl ester, benzyl nicotinate |
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
