Structural formula
Business number | 0265 |
---|---|
Molecular formula | C9H6O3 |
Molecular weight | 162.14 |
label |
7-hydroxy-2H-1-benzopyran-2-one, 7-Hydroxy-2H-1-benzopyran-2-one, Butylidene-4,5-dihydro-3H-isobenzofuran-1-one |
Numbering system
CAS number:93-35-6
MDL number:MFCD00006878
EINECS number:202-240-3
RTECS number:GN6820000
BRN number:127683
PubChem number:24889947
Physical property data
1. Characteristics: white needle-like crystals. It smells of coumarin when heated. Can be sublimated.
2. Density (g/mL,25/4℃):
3. Relative vapor density (g /mL,AIR= 1): Undetermined
4. Melting point (ºC): 225 -228℃(230 -232℃).
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC,0.4kPa): 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): undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility:1gProduct dissolves in approximately100mlBoiling water, easily soluble in ethanol, chloroform, acetic acid, soluble in dilute alkali, slightly soluble in ether. The solution shows blue fluorescence.
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index:41.64
2. Molar volume (m3/mol):115.5
3. Isotonic specific volume (90.2K):320.8
4. Surface tension (dyne/cm):59.4
5. Polarizability(10-24cm3):16.51
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 5
6. ExtensionThe polar surface area of the molecule is 46.5
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 222
10. Number of isotope atoms: 0
11. Number of determined atomic stereocenters: 0
12. Number of uncertain atomic stereocenters: 0
13. Determine the number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
This product should be stored in a sealed, cool and dry place.
Synthesis method
By2,4-Dihydroxyacetophenone and malic acid in the presence of sulfuric acid90-130℃ Condensation removes the acetyl group to obtain umbelliferone.
Purpose
Used as fluorescent indicator and acid-base indicator (pHfor6.5-8.0).
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