4-Hydroxy-3-methoxybenzoic acid 4-Hydroxy-3-methoxybenzoic Acid

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:121-34-6

MDL number:MFCD00002551

EINECS number:204-466-8

RTECS number:YW5300000

BRN number:2208364

PubChem number:24890055

Physical property data

1. Properties: white to light yellow crystals.

2. Melting point (℃): 210-213

3. Boiling point (ºC): 353.4

4. Flash point (ºC): 149.4

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5. Relative density (d²⁰₄₎ : 1.351

6. Solubility: easily soluble in ethanol, soluble in ether , slightly soluble in water.

Toxicological data

1. Acute toxicity: rat peritoneal cavity LD50: 5020mg/kg

Mouse peritoneal cavity LD50: >2691mg/kg

2. Mutagenicity: human lymphocytes Cell DNA inhibition test system: 1mmoL/L

Hamster ovary cell analysis test system: 50g/L

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 41.74

2. Molar volume (cm³/mol): 124.3

3. Isotonic specific volume (90.2K): 341.0

4. Surface tension (dyne/cm): 56.5

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.54

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 4

6. Topological molecular polar surface area (TPSA): 66.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 168

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. White needle crystal. Odorless. Can sublimatewithout decomposing. Soluble in 860 parts of water, easily soluble in ethanol, and soluble in ether. Does not form color with ferric chloride. Its salts are easily soluble in water. Melting point 210℃. Irritating.

2. Exist in tobacco leaves and smoke.

Storage method

2. Storage:

Keep sealed in a cool place

Synthesis method

1. Tobacco: BU, 9; OR, 41; FC, 54. Obtained from the oxidation of vanillin with silver oxide.

Purpose

3. Application

Organic synthesis. Make spices.