3-Cyanopyridine 3-Cyanopyridine
Structural formula
| Business number | 02J6 |
|---|---|
| Molecular formula | C6H4N2 |
| Molecular weight | 104 |
| label |
None yet |
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.
