1-(2H)-Phthalazinone

Structural formula

Business number	03AU
Molecular formula	C8H6N2O
Molecular weight	146.15
label	Benzo[d]pyridazin-1(2H)one, Heterocyclic compounds

• 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.