3-Cyanopyridine 3-Cyanopyridine

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:100-54-9

MDL number:MFCD00006372

EINECS number:202-863-0

RTECS number:QT3030000

BRN number:107711

PubChem ID:None

Physical property data

1. Characteristics: White crystals.

2. Density (g/mL, 20℃): 1.16

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

4. Melting point (ºC): 48-51

5. Boiling point (ºC, normal pressure): 206-208

6. Boiling point (ºC, 2.4KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 84

9. Specific rotation (º): Undetermined

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10. Autoignition point or ignition temperature (ºC): >600

11. Vapor pressure (mmHg, ºC): Undetermined

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) distribution coefficient: Undetermined

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

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

19. Solubility: Easily soluble in water, easily soluble in ethanol and ether ,benzene.

Toxicological data

Acute toxicity: rat oral LD50: 1185mg/kg; mouse peritoneal cavity LD25: 810mg/kg; rabbit skin contact LDLo: 4mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 29.11

2. Molar volume (cm³/mol): 92.8

3. Isotonic specific volume (90.2K ): 248.5

4. Surface tension (dyne/cm): 51.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 11.54

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 36.7

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 111

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. ConfirmThe number of stereocenters of definite chemical bonds: 0

14. The number of stereocenters of uncertain chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

Avoid contact with oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Keep sealed. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

Intermediates for pharmaceuticals, food additives, feed additives, pesticides, etc. In the pharmaceutical industry, it is mainly used for the preparation of peripheral vasodilator drugs such as nicotinol.