isonicotinic acid

admin — Wed, 15 May 2024 09:31:20 +0000

Structural formula

Business number	016S
Molecular formula	C6H5NO2
Molecular weight	123
label	Heterocyclic compounds

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).

isonicotinic acid – Amine Catalysts