1-(2h)-phthalazinone

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:119-39-1

mdl number:mfcd00006892

einecs number:204-319-8

rtecs number:th9185000

brn number:3654

pubchem number:24898468

physical property data

1. characteristics: acicular crystals (water).

2. density (g/ml,25℃): undetermined

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

4. melting point (ºc): 183-184

5. boiling point (ºc,normal pressure):337

6. boiling point (ºc, kpa): undetermined

7. refractive index: undetermined

8. flashpoint (ºc): undetermined

9. specific rotation (º): undetermined

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

11. vapor pressure (mmhg,ºc): undetermined

12. saturated vapor pressure (kpa, ºc): undetermined

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

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. oil and water (octanol/log value of the partition coefficient for water: undetermined

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

molar volume (m³/mol): 110.8

3、 isotonic specific volume (90.2k) ：298.8

4、 surface tension (dyne/cm):52.7

5、 polarizability (10^-24cm³):16.36

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: 0

5. number of tautomers: 2

6. topological molecule polar surface area 41.5

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 200

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

none yet

storage method

none yet

synthesis method

naphthalene can be oxidized with potassium permanganate under alkaline conditions to produce-α-carboxyacetophenolic acid, then it is cyclized with hydrazine sulfate to obtain1-hydroxyphthalazine-4-carboxylic acid, which is produced by high-temperature decarboxylation (elimination).

purpose

intermediate of hydralazine hydrochloride.

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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: 0

5. number of tautomers: 2

6. topological molecule polar surface area 41.5

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 200

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

none yet

storage method

none yet

synthesis method

naphthalene can be oxidized with potassium permanganate under alkaline conditions to produce-α-carboxyacetophenolic acid, then it is cyclized with hydrazine sulfate to obtain1-hydroxyphthalazine-4-carboxylic acid, which is produced by high-temperature decarboxylation (elimination).

purpose

intermediate of hydralazine hydrochloride.