Toluene diisocyanate manufacturer Knowledge Benzyl nicotinate benzyl nicotinate

Benzyl nicotinate benzyl nicotinate

Structural formula of 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

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