1-(2H)-Phthalazinone

1-(2H)-Phthalazinone Structural Formula

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.

This article is from the Internet, does not represent the position of Toluene diisocyanate reproduced please specify the source.https://www.chemicalchem.com/archives/28390

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