CAS No.4233-33-4,4-PHENYL-1,2,4-TRIAZOLINE-3,5-DIONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4233-33-4
Name:	4-PHENYL-1,2,4-TRIAZOLINE-3,5-DIONE
Article Data:	75

Formula:	C₈H₅N₃O₂
Molecular Weight:	175.147
Synonyms:	4-Phenyl-1,2,4-triazoline-3,5-dione;4-Phenyl-3H-1,2,4-triazole-3,5(4H)-dione;3H-1,2,4-Triazole-3,5(4H)-dione,4-phenyl-;4-phenyl-1,2,4-triazole-3,5-dione;
EINECS:	224-191-7
Density:	1.471 g/cm³
Melting Point:	165-170 °C (dec.)(lit.)
Boiling Point:	263.812 °C at 760 mmHg
Flash Point:	113.35 °C
Safety:	22-24/25
PSA:	62.10000
LogP:	1.13500

Synthetic route

: 15988-11-1
4-Phenylurazole

: 4233-33-4
4-Phenyl-1,2,4-triazolidine-3,5-dione

Conditions

Conditions	Yield
With tetrabutylammonium periodite In acetone at 20℃; for 0.5h;	100%
With SiO2-supported HNO3 In dichloromethane at 20℃; for 0.583333h; chemoselective reaction;	99%
With chlorine In ethyl acetate for 18h;	98%

: 86814-89-3
10,11-Dimethylen-4-phenyl-2,4,6-triazatricyclo<5.2.2.02,6>undec-8-en-3,5-dion

: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

A: 4233-33-4
4-Phenyl-1,2,4-triazolidine-3,5-dione

B: 30168-21-9
1,2,3,4-Tetrahydro-N-phenyl-2,3-phthalazindicarboximid

C: 86814-91-7
1,2,3,4-Tetrahydro-N-methyl-2,3-phthalazindicarboximid

Conditions

Conditions	Yield
In dichloromethane -78 deg C to 10 deg C;	A n/a B 2% C 95%

...Expand

: acetoxy-(3-acetoxy-5-oxo-4-phenyl-4,5-dihydro-[1,2,4]triazol-1-yl)-acetic acid ethyl ester

: 4233-33-4
4-Phenyl-1,2,4-triazolidine-3,5-dione

Conditions

Conditions	Yield
With tert-butylhypochlorite; sodium carbonate; sodium sulfate In ethyl acetate at 0℃;

: 4-phenylurazole

: 4233-33-4
4-Phenyl-1,2,4-triazolidine-3,5-dione

Conditions

Conditions	Yield
With tert-butylhypochlorite In ethyl acetate for 0.666667h; Ambient temperature;

disilver salt of hydrazodicarboxanil: disilver salt of hydrazodicarboxanil

: 4233-33-4
4-Phenyl-1,2,4-triazolidine-3,5-dione

Conditions

Conditions	Yield
With iodine

: 103-71-9
phenyl isocyanate

diluted benzene: diluted benzene

: 4233-33-4
4-Phenyl-1,2,4-triazolidine-3,5-dione

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: benzene / 20-25 deg C, 2 h; reflux, 2 h 2: KOH / H2O / 2 h 3: anhydrous Na2SO4, N2O4 / CH2Cl2 / 0 °C View Scheme

: 17696-94-5
ethyl 2-(tert-butylcarbamoyl)hydrazine-1-carboxylate

: 4233-33-4
4-Phenyl-1,2,4-triazolidine-3,5-dione

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: KOH / H2O / 2 h 2: anhydrous Na2SO4, N2O4 / CH2Cl2 / 0 °C View Scheme

: 2693-32-5
2-diphenylmethyliumyl-3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-ide

: 4233-33-4
4-Phenyl-1,2,4-triazolidine-3,5-dione

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: atmospheric moisture / storage conditions 2: t-butyl hypochlorite / CH2Cl2 / 0 °C View Scheme

: 1330068-60-4
C23H17N3O2

: 4233-33-4
4-Phenyl-1,2,4-triazolidine-3,5-dione

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: chloroform-d1 / 50 °C / Darkness 2: chloroform-d1 / 25 °C / Darkness 3: chloroform-d1 / 50 °C / Darkness View Scheme

: 1330068-60-4
C23H17N3O2

A: 4233-33-4
4-Phenyl-1,2,4-triazolidine-3,5-dione

B: 779-02-2
9-methylanthracene

Conditions

Conditions	Yield
In chloroform-d1 at 50℃; Equilibrium constant; Temperature; retro-Diels-Alder Reaction; Darkness;
In toluene at 25℃; under 760.051 Torr; Equilibrium constant;

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Specification

The 4-Phenyl-1,2,4-triazoline-3,5-dione, with the CAS registry number 4233-33-4 and EINECS registry number 224-191-7, has the systematic name of 4-phenyl-3H-1,2,4-triazole-3,5(4H)-dione. And the molecular formula of the chemical is C₈H₅N₃O₂. What's more, while dealing with this chemical, you should be cautious: Do not breathe dust and avoid contact with skin and eyes.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.821; (4)ACD/LogD (pH 7.4): 0.821; (5)ACD/BCF (pH 5.5): 2.475; (6)ACD/BCF (pH 7.4): 2.475; (7)ACD/KOC (pH 5.5): 66.585; (8)ACD/KOC (pH 7.4): 66.585; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.1 Å²; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 46.081 cm³; (15)Molar Volume: 119.083 cm³; (16)Polarizability: 18.268×10^-24cm³; (17)Surface Tension: 65.373 dyne/cm; (18)Density: 1.471 g/cm³; (19)Flash Point: 113.35 °C; (20)Enthalpy of Vaporization: 50.166 kJ/mol; (21)Boiling Point: 263.812 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25°C.

Uses of 4-Phenyl-1,2,4-triazoline-3,5-dione: It can react with 2-vinyl-thiophene to produce 2-phenyl-5,9a-dihydro-thieno[3,2-c][1,2,4]triazolo[1,2-a]pyridazine-1,3-dione. This reaction will need reagent dioxane. The reaction time is 0.5 hours with ambient temperature, and the yield is about 94%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1ccc(cc1)N2C(=O)N=NC2=O
(2)InChI: InChI=1/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H
(3)InChIKey: ISULLEUFOQSBGY-UHFFFAOYAD