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
