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.