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
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.
