7-hydroxy-4-methylcoumarin

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:90-33-5

MDL number:MFCD00006866

EINECS number:201-986-7

RTECS number:GN7000000

BRN number:142217

PubChem number:24896640

Physical property data

1. Character: Acicular crystal

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

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

4. Melting point (ºC): 185-186

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

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Undetermined

8. Flash point (ºC): Not determined

9. Specific 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. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

18. The lower limit of explosion (%, V/V): Undetermined

19. Solubility: Soluble in ethanol, acetic acid, alkali solution and ammonia, slightly soluble in hot water, ether and chloroform.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index 46.35

2. Molar volume (cm³/mol): 133.5

3. Isotonic specific volume (90.2K) : 357.1

4. Surface tension (dyne/cm): 51.2

5. Polarizability (10-24cm3): 18.37

Compute chemical data

1. Hydrophobic parameter calculation parameters� value (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Rotable Number of chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 257

10. Number of isotope atoms: 0

11. Determine Number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14 .The number of uncertain chemical bond stereocenters: 0

15. The number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed and stored in a cool place.

Synthesis method

Obtained from the cyclization reaction of resorcinol and ethyl acetoacetate. Cool the concentrated sulfuric acid to below 10°C, add dropwise a solution of resorcinol and ethyl acetoacetate while stirring, and leave for 12 hours after the drops are completed. Then the reactant is put into water with crushed ice, the precipitate is filtered out, and the product is refined with dilute sodium hydroxide solution and dilute sulfuric acid.

Purpose

This product is a choleretic drug and an intermediate of the anti-allergic drug cromoglycate sodium.