veratrol

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:91-16-7

MDL number:MFCD00008357

EINECS number:202-045-3

RTECS number:CZ6475000

BRN number:1364621

PubChem number:24890065

Physical property data

1. Properties: Crystal or liquid at room temperature.

2. Relative density (g/mL, 25/25℃): 1.0842

3. Relative density (20℃, 4℃): 1.0810²⁵

4. Melting point (ºC): 22.7

5. Boiling point (ºC, 101.3kPa): 205~207, 90ºC (1333pa)

6. Boiling point (ºC, 1.33kPa): 88-90

7. Refractive index _(n²¹_D): 1.5287

8. Flash point (ºC): 72

9. Relative density (25℃, 4℃): 1.0754³⁰

10. Vapor pressure (kPa, 206ºC): 101.20

11. Vapor pressure (kPa, 88~90ºC): 1.33

12. Saturated vapor pressure (kPa, 58ºC): 0.53

13. Refractive index at room temperature (n²⁵): 1.5321

14. Gas phase standard combustion heat (enthalpy) (kJ·mol^{– 1}): -4353.8

15. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -223.3

16 . Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -4286.9

17. Liquid phase standard claimed heat (enthalpy) (kJ·mol ^-1): -290.3

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

19. Solubility: Slightly soluble in water, soluble in Ethanol, ether and other organic solvents and greases.

Toxicological data

It is of low toxicity. The toxicity is the same as that of catechol (rat oral LD50 is 3.89g/kg).

Ecological data

None

Molecular structure data

1. Molar refractive index: 39.60

2. Molar volume (cm³/mol): 137.4

3. Isotonic specific volume (90.2K ): 320.6

4.  Surface tension (dyne/cm): 29.6

5, Polarizability (10^-24cm³): 15.70

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 18.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 81.3

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

1. Chemical properties: When heated to 200°C with potassium hydroxide under pressure, o-methoxyphenol and methanol are generated. It does not interact with alkali metals at room temperature. It decomposes into phenate and methanol when heated at high temperatures. Reacts with hydriodic acid to produce catechol and methyl iodide. Decomposition reactions can occur with aluminum trichloride and aluminum tribromide.

2. It is a flammable substance. In the event of a fire, foam fire extinguishing agents, carbon dioxide or dry chemical fire extinguishing agents can be used to extinguish the fire.

3. Found in burley tobacco leaves and oriental tobacco leaves.

Storage method

Should be sealed and stored in a cool place.

Synthesis method

1. Obtained from methylation of guaiacol or catechol.

2. Refining method: The main impurities include catechol, peroxide and aldehyde. Catechol can be removed by washing with water. The aldehyde is removed by precipitation with p-nitrophenylhydrazine. O-dimethoxybenzene can also be refined by recrystallization of petroleum ether.

3. Obtain crystals from petroleum ether.

4. Tobacco: BU, 14; OR, 57.

Purpose

It is used as an intermediate in organic synthesis and in the pharmaceutical industry for the synthesis of tetrahydropydalin; verapamil, etc. This product is also a reagent for testing lactic acid in blood and measuring glycerol. Used in spices and preservatives.