isonicotinic acid

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:55-22-1

mdl number:mfcd00006429

einecs number:200-228-2

rtecs number:ns1103000

brn number:109599

pubchem number:24881074

physical property data

1. properties: white flaky crystals. odorless. can sublime (260℃, 2.00kpa).

2. density (g/ml, 25/4℃): undetermined

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 319

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, 5.2kpa): undetermined

7. refractive index: undetermined

8. flash point (ºc): undetermined

9. specific rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (kpa, 25ºc): undetermined

12. saturated vapor pressure (kpa, 60ºc): 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: slightly soluble in cold water, more soluble in heat water, almost insoluble in benzene, ether and boiling ethanol.

toxicological data

1. acute toxicity: rat oral ld50: 5mg/kg; mouse oral ld50: 3123mg/kg; mouse abdominal ld50: 436mg/kg; mouse intravenous ld50: 5mg/kg

ecological data

none

molecular structure data

5. molecular property data:

1. molar refractive index: 31.27

2. molar volume (cm³/mol): 95.1

3. isotonic specific volume (90.2k): 263.5

4. surface tension (dyne/cm): 58.7

5. polarizability (10^-24cm³): 12.39

compute chemical data

1. hydrophobic parameter calculation reference value (xlogp): 0.4

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 1

5. number of tautomers:

6. topological molecular polar surface area (tpsa): 50.2

7. heavynumber of atoms: 9

8, surface charge: 0

9, complexity: 108

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. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

low toxicity, rats take ld505000mg/kg orally, mice take ld503123mg/kg orally.
　

storage method

this product should be sealed and stored in a dry place below 0℃ and protected from light.

packed in clean iron drums and stored in a cool, ventilated place. store and transport according to general chemical regulations

synthesis method

use 4-methyl it is produced by continuous oxidation of pyridine as raw material and vanadium pentoxide as catalyst. the purity of industrial product isonicotinic acid is 95%, and the yield of the above method is 70-75% . each ton of product consumes4-methylpyridine1070kg.

purpose

this product is a pharmaceutical intermediate. mainly used to prepare isoniazid (remifen).

extended-reading:https://www.newtopchem.com/archives/43920
extended-reading:https://www.bdmaee.net/wp-content/uploads/2020/07/newtop7.jpg
extended-reading:https://www.cyclohexylamine.net/246-trisdimethylaminomethylphenol-cas-90-72-2-dmp-30/
extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/115-4.jpg
extended-reading:https://www.cyclohexylamine.net/dabco-tl-low-odor-strong-foaming-tertiary-amine-catalyst/
extended-reading:https://www.newtopchem.com/archives/category/products/page/36
extended-reading:https://www.newtopchem.com/archives/1074
extended-reading:https://www.bdmaee.net/bdmaee-manufacture/
extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/65.jpg
extended-reading:https://www.cyclohexylamine.net/butyltin-trichloridembtl-monobutyltinchloride/