3′-Hydroxyacetophenone 3′-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:121-71-1

MDL number:MFCD00002298

EINECS number:204-494-0

RTECS number:AM8574000

BRN number:2040676

PubChem number:24859714

Physical property data

1. Characteristics: Acicular crystal

2. Relative density (109℃): 1.099

3. Refractive index _{( n}¹⁰⁹_D): 1.5348

4. Melting point (℃): 95-97

5. Boiling point (ºC): 296

6. Boiling point (ºC, 0.67kpa): 153

Toxicological data

Ecological data

None

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. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 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: 6

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. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist inIn the flowing smoke.

Storage method

None

Synthesis method

2. Brief description of production method

Obtained from the reaction of m-aminoacetophenone and sodium nitrite. Add water and concentrated sulfuric acid into the reaction pot, add m-aminoacetophenone while stirring, and then add sodium nitrite aqueous solution dropwise while cooling, keeping the temperature at 8-10°C. After adding, slowly raise the temperature to above 90°C, and continue stirring. Reaction 1h. The solid is precipitated by cooling, and is filtered. The obtained crude product is recrystallized with hot water to obtain m-hydroxyacetophenone. The yield is 65%.

Purpose

3. Use

It is used in organic synthesis and is an intermediate of the drug phenylephrine.