1-indanone 1-indanone

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:83-33-0

mdl number:mfcd00003785

einecs number:201-470-1

rtecs number:none

brn number:507957

pubchem number:24895974

physical property data

1. properties: white flaky crystals.

2. relative density (d⁴⁰₄₎ : 1.0943

3. relative vapor density (g/ml, air =1): uncertain

4. melting point (ºc): 42

5. boiling point (ºc, normal pressure): 243

6. boiling point ( ºc): 129℃ (1.73kpa)

7. refractive index at room temperature (n²⁵): 1.561

8. flash point (ºc): 111

9. specific rotation (º): uncertain

10. autoignition point or ignition temperature (ºc): uncertain

11. vapor pressure (kpa, 25ºc): uncertain

12. saturated vapor pressure (kpa, 60ºc): uncertain

13. heat of combustion (kj/mol): uncertain

14. critical temperature (ºc): uncertain

15. critical pressure (kpa): uncertain

16. oil-water (octanol/water) partition coefficient log value: uncertain

17. explosion upper limit (%, v/v): uncertain

18. explosion lower limit (%, v/v): uncertain

19. solubility: slightly soluble in water, soluble in ethanol, ether, acetone, chloroform, petroleum ether.

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 38.55

2. molar volume (cm³/mol): 115.0

3. isotonic specific volume (90.2k ): 297.6

4. surface tension (dyne/cm): 44.8

5. polarizability (10^-24cm³): 15.28

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 1.7

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 0

5. number of tautomers: 2

6. topological molecule polar surface area 17.1

7. number of heavy atoms: 10

8. surface charge: 0

9. complexity: 151

10. number of isotope atoms: 0

11. determine the number of stereocenters of atoms: 0

12. determine the number of stereocenters of atoms: 0

13. determine the number of stereocenters of chemical bonds: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

1. exist in smoke.

storage method

stored in a cool and dark place. the color becomes darker after long storage.

synthesis method

pour dry hydrogen chloride into the newly steamed indene and keep the temperature at 5-10°c. the reaction takes 8-10 hours. the reaction product is distilled under reduced pressure and 90-103 (1.73kpa) is collected to obtain α-chloroindene. oxidize it with chromium trioxide in glacial acetic acid and keep the temperature at 35-40°c to generate dihydro-1-indanone. the yield is 50%-60%.

purpose

used in organic synthesis.