o-Hydroxyacetophenone

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:118-93-4

MDL number:MFCD00002219

EINECS number:204-288-0

RTECS number:AM8575000

BRN number:386123

PubChem number:24878540

Physical property data

1. Properties: colorless and transparent liquid.

2. Density (g/mL, 25℃): 1.131

3. Relative vapor density (g/mL, air=1): 4.7

4. Melting point (ºC): 2.5

5. Boiling point (ºC, normal pressure): 218; 90~95 (1.6kpa)

6. Boiling point (ºC, 2.3kPa) : 106

7. Refractive index _(n²⁰_D) : 1.558

8. Flash point (ºC): 106

9. Relative density (20℃, 4℃): 1.1307

10. Relative density (25℃, 4℃): 1.1275

11. Vapor pressure (mmHg, 20ºC): ~0.2

12. Refractive index at room temperature (n²⁰): 1.5584

13. Refractive index at room temperature (n²⁵): 1.5564

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Logarithmic value of oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: mouse intraperitoneal LD50: 100mg/kg

Ecological data

Slightly hazardous to water.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 38.16

2. Molar volume (cm³/mol): 119.3

3. Isotonic specific volume (90.2K): 307.4

4. Surface tension (dyne/cm): 43.9

5. Polarizability (10^-24cm³): 15.12

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 9

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 131

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain atoms Number of 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

1. Avoid contact with strong oxidants.

2. Exist in mainstream smoke.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None yet

Purpose

Used to synthesize pharmaceutical intermediates