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
• 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: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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