3,4-Dimethoxybenzaldehyde

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:120-14-9

MDL number:MFCD00003363

EINECS number:204-373-2

RTECS number:YX5088000

BRN number:473899

PubChem number:24890067

Physical property data

1. Properties: colorless needle-like crystals

2. Density (g/mL, 25℃): 1.114

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

4. Melting point (ºC): 42~43

5. Boiling point (ºC, normal pressure): 281

6. Boiling point (ºC, 2.4KPa): 172-175

7. Refractive index: Undetermined

8. Flash point (ºC): >100

9 . Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

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) partition coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility : Insoluble in cold water, slightly soluble in hot water, easily soluble in alcohol and ether.

Toxicological data

1. Irritation: Rabbit transdermal standard Drez test: 500mg/24H Moderate irritation

2. Acute toxicity: Rat oral LD50: 2000mg/kg

Mouse oral LD50: 3200mg/kg

Rabbit transdermal LD5O: >5g/kg

Ecological data

Slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 46.36

2. Molar volume (cm³/mol): 149.1

3. Isotonic specific volume (90.2K): 365.6

4. Surface tension (dyne/cm): 36.1

5. Polarizability (10^-24cm ³): 18.37

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: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 35.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 147

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. Avoid contact with strong oxidants.

2. Found in burley tobacco leaves.

3. Naturally found in small amounts in essential oils such as citronella oil.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and water. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment.

Synthesis method

Obtained from the interaction between vanillin and dimethyl sulfate.

Purpose

1. This product is an organic synthesis intermediate. It is used in the pharmaceutical industry to synthesize the drug methyldopa, and is also used to produce the veterinary drug sulfa synergist Ditrizozin.

2. Used in frosting, baked goods, and candies.

3. A small amount is used in daily chemical fragrance formulas. In addition to being used as a spice, it is also used as a synthetic pharmaceutical intermediate.