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.