Purpurine

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Purple riveting structural formula

Structural formula

Business number 053B
Molecular formula C15H12O5
Molecular weight 272.25
label

1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one,

2′,3,4,4′-Tetrahydroxychalcone

Numbering system

CAS number:487-52-5

MDL number:MFCD00017300

EINECS number:207-659-5

RTECS number:None

BRN number:None

PubChem number:24891611

Physical property data

1. Character: Undetermined


2. Density (g/ m3,25/4): Undetermined


3. Relative vapor density (g/cm3,Air=1): Undetermined


4. Melting point (ºC):216


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


6. Boiling point (ºC,5.2kPa): Undetermined


7. Refractive Index: Undetermined


8. Flash Point (ºF): 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/Logarial value of partition coefficient for water: undetermined


17. Explosion limit (%,V/V): Undetermined


18. Lower explosion limit (%,V/V): Undetermined


19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1 Molar refractive index:74.63


2 Molar volumem3/mol): 183.5


3 Isotonic specific volume90.2K):551.0


4 Surface tension3.0 dyne/cm SPAN>):81.2


5 Polarizability 0.5 10-24cm3):29.58

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 183

6. Topological molecular polar surface area 98

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 367

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

-Seal and store at 20°C in a ventilated, dry environment

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

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