Structural formula

Business number	025L
Molecular formula	C9H10O3
Molecular weight	166.17
label	2,5-dimethoxybenzoin aldehyde, 2,5-Dimethoxy-benzaldehyde

• 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:93-02-7

MDL number:MFCD00003314

EINECS number:202-211-5

RTECS number:CU5740500

BRN number:509301

PubChem number:24893408

Physical property data

1. Characteristics: light yellow crystalline powder

2. Density (g/mL,25/4℃)： Undetermined

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

4. Melting point (ºC): 45-50

5. Boiling point (ºC,Normal pressure):146

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

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical 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. Oil and water (octanol/Log value of partition coefficient (water): undetermined

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

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

19. Solubility: soluble in ethanol, ether and other organic solvents.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.36

2. Molar Volume (m³/mol）：149.1

3. isotonic specific volume (90.2K):365.6

4. Surface Tension (dyne/cm):36.1

5. Polarizability（10^-24cm³):18.37

Compute chemical data

1 , Reference value for hydrophobic parameter calculation (XlogP): 1.5

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:

6、 Topological molecular polar surface area ( TPSA): 35.5

7 , Number of heavy atoms: 12

8 , Surface charge: 0

9 , Complexity: 147

10 , Isotope atomic number: 0

11, Determine the number of atomic stereocenters: 0

12 , Uncertain number of atomic stereocenters: 0

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

14 , Uncertain number of chemical bond stereocenters: 0

15 , Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

Using the corresponding hydroxymethoxybenzaldehyde as raw material, it is prepared by methylation reaction with dimethyl sulfate in an alkali aqueous solution.

Purpose

Used as organic intermediates

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