7-hydroxy-4-methylcoumarin
Structural formula
| Business number | 0228 |
|---|---|
| Molecular formula | C10H8O3 |
| Molecular weight | 176.17 |
| label |
4-methylumbelliferone, 4-methylumbelliferone, β-methylumbelliferone, 4-Methylumbelliferone, β-Methylumbelliferone, 4-MU |
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.
