2,4,6-Trihydroxybenzaldehyde

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:487-70-7

MDL number:MFCD00003329

EINECS number:207-663-7

RTECS number:CU8440000

BRN number:2254429

PubChem number:24900385

Physical property data

1. Properties: needle-like crystals

2. Density (g/m³, 25/4℃): Undetermined

3. Relative vapor density (g/cm³, air=1): Undetermined

4. Melting point (ºC, decomposition): 195

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

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8 . Flash point (ºF): Not determined

9. Specific rotation (º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

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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. Oil and water Log value of (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: rat oral LD50: 3200mg/kg, tumor-has anti-cancer activity.

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 38.65

2. Molar volume (cm³/mol): 96.3

3. Isotonic specific volume (90.2K ): 297.3

4. Surface tension (dyne/cm): 90.5

5. Polarizability (10^-24cm³): 15.32

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.9

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 15

6. Topological molecule polar surface area 77.8

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 135

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain.�Number of stereocenters of atoms: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Acicular crystals. The color becomes darker after heating, and turns red when exposed to ferric chloride.

It is irritating.

Storage method

Stored sealed and protected from light

Synthesis method

Purpose

Organic Synthesis.

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