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1(2H)-Phthalazinone

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Name

1(2H)-Phthalazinone

EINECS 204-319-8
CAS No. 119-39-1 Density 1.318 g/cm3
PSA 45.75000 LogP 0.92310
Solubility In soluble in water Melting Point 183-185 °C
Formula C8H6N2O Boiling Point 423.4 °C at 760 mmHg
Molecular Weight 146.148 Flash Point 209.9 °C
Transport Information N/A Appearance Off-white to pale yellow crystalline powder
Safety 22-24/25-36/37/39-26 Risk Codes 22-36/37/38-68
Molecular Structure Molecular Structure of 119-39-1 (1(2H)-Phthalazinone) Hazard Symbols HarmfulXn
Synonyms

1-Hydroxyphthalazine;1-Oxophthalazine;1-Phthalazinol;ICX 56225770;NSC 10432;Phthalazin-1-one;Phthalazinone;Phthalazone;Benzo[d]pyridazin-1(2H)one;

Article Data 69

1(2H)-Phthalazinone Synthetic route

119-67-5

o-carboxybenzaldehyde

119-39-1

phthalazone

Conditions
ConditionsYield
With sodium acetate; hydrazinium sulfate In water100%
With tert-butylbenzene; hydrogen; platinum; hydrazine In 1,4-dioxane at 80℃; under 750.075 Torr; for 0.5h; Sealed tube;99%
With hydrazine at 95℃; for 0.666667h; Large scale;96.36%
62551-42-2

2-dibromomethyl-benzoic acid

119-39-1

phthalazone

Conditions
ConditionsYield
With hydrazine hydrate In ethanol88%
65349-12-4

2-((2-benzoylhydrazono)methyl)benzoic acid

A

119-39-1

phthalazone

B

65-85-0

benzoic acid

Conditions
ConditionsYield
With tin(ll) chloride In 1,4-dioxane for 15h; Reflux;A 84%
B 77%
55294-87-6

N-2-(3'-phthalide-yl)phthalazin-1-one

119-39-1

phthalazone

Conditions
ConditionsYield
With hydrazine hydrate In ethanol for 2h; hydrazinolysis; Heating;73.2%
201230-82-2

carbon monoxide

19820-56-5

2-formylphenyl tosylate

119-39-1

phthalazone

Conditions
ConditionsYield
With palladium(II) trifluoroacetate; t-butoxycarbonylhydrazine; 1,3-bis-(diphenylphosphino)propane; magnesium sulfate; potassium carbonate In acetonitrile at 140℃; under 7500.75 Torr; for 21h; Autoclave;68%
97694-83-2

2,3-Dihydro-9bH-oxazolo[2,3-a]isoindol-5-one

119-39-1

phthalazone

Conditions
ConditionsYield
With hydrazine hydrate In ethanol for 50h; Heating;48%
6940-49-4

3-Bromophthalide

119-39-1

phthalazone

Conditions
ConditionsYield
Stage #1: 3-Bromophthalide With hydrogenchloride In water for 2h; Reflux;
Stage #2: With hydrazine In water at 20℃; for 2h;
47%
With ethanol; hydrazine hydrate
Multi-step reaction with 2 steps
1: benzene; ammonia
2: aqueous N2H4
View Scheme
253-52-1

PHTHALAZINE

119-39-1

phthalazone

Conditions
ConditionsYield
With benzonitrile oxide In benzene for 3h; Heating;45%
Stage #1: PHTHALAZINE With aldehyde oxidase In aq. phosphate buffer for 0.166667h; pH=7.4;
Stage #2: In dimethyl sulfoxide Solvent; Enzymatic reaction;
With human aldehyde oxidase isoform 1 In aq. buffer at 37℃; for 0.0833333h; pH=7.4; Kinetics; Reagent/catalyst;
480-91-1

oxisoindole

119-39-1

phthalazone

Conditions
ConditionsYield
With hydrazine hydrate at 200℃;
5784-45-2

1-chlorophthalazine

119-39-1

phthalazone

Conditions
ConditionsYield
With sodium hydroxide
With hydrogenchloride

1(2H)-Phthalazinone Consensus Reports

Reported in EPA TSCA Inventory.

1(2H)-Phthalazinone Specification

1(2H)-Phthalazinone is an organic compound with the formula C8H6N2O, and its systematic name is the same with the product name. With the CAS registry number 119-39-1, it is also named as Benzo[d]pyridazin-1(2H)one. It belongs to the product categories of Miscellaneous; Aldehyde. Its EINECS number is 204-319-8. In addition, the molecular weight is 146.15. This chemical is used as biochemical reagents. Its classification code is Mutation data. It can be used as Hydralazine hydrochloride intermediate.

Physical properties of 1(2H)-Phthalazinone are: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 2.19; (6)ACD/BCF (pH 7.4): 2.19; (7)ACD/KOC (pH 5.5): 60.95; (8)ACD/KOC (pH 7.4): 60.95; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.46 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 41.272 cm3; (15)Molar Volume: 110.881 cm3; (16)Polarizability: 16.362×10-24cm3; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.318 g/cm3; (19)Flash Point: 209.9 °C; (20)Enthalpy of Vaporization: 70.39 kJ/mol; (21)Boiling Point: 423.4 °C at 760 mmHg; (22)Vapour Pressure: 9.11E-08 mmHg at 25°C.

Preparation of 1(2H)-Phthalazinone: this chemical can be prepared by 2-formyl-benzoic acid. This reaction will need reagents hydrazine sulfate, sodium acetate and solvent H2O. The yield is about 100%.

1(2H)-Phthalazinone can be prepared by 2-formyl-benzoic acid

Uses of 1(2H)-Phthalazinone: it can be used to produce 1-bromo-phthalazine at the temperature of 130 °C. It will need reagent POBr3 with the reaction time of 30 min. The yield is about 58%.

1(2H)-Phthalazinone can be used to produce 1-bromo-phthalazine at the temperature of 130 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. It has a possible risk of irreversible effects. You should not breathe dust. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection, and you must avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c2ccccc2\C=N/N1
(2)Std. InChI: InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
(3)Std. InChIKey: IJAPPYDYQCXOEF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00139,
rat LD50 oral 370mg/kg (370mg/kg)   Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. Vol. 6, Pg. 1, 1967.

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