Structural formula

Business number	016R
Molecular formula	C9H10O5
Molecular weight	198.17
label	3-methoxy-4-hydroxymandelic acid, α,4-Dihydroxy-3-methoxybenzeneacetic acid, Vanillomandelic acid, Vanillylmandelic acid, Vanilmandelic acid, VMA

• 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:55-10-7

MDL number:MFCD00004235

EINECS number:200-224-0

RTECS number:None

BRN number:2213227

PubChem ID:None

Physical property data

1. Character:White scaly crystals or powder. It is easy to resinize when heated or exposed to air for a long time.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (oC):131~133℃(decomposition)

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

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 the partition coefficient (water): not determined

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

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

19. Solubility: Easily soluble in acetone and water, slightly soluble in ether and acetonitrile, slightly soluble in benzene.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index:47.46

2. Molar volume (m³/mol）：137.5

3. isotonic specific volume (90.2K):392.7

4. Surface Tension (dyne/cm):70.9

5. Polarizability（10^-24cm³):13.00

Compute chemical data

1.   Hydrophobic parameter calculation reference value (XlogP): -0.2

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 3

6. Topological molecular polar surface area (TPSA):87

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 205

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 1

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 in0℃The following Store dry and away from light.

Synthesis methodLaw

None

Purpose

For biochemical research.

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