CAS No.120-89-8,PARABANIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	120-89-8
Name:	PARABANIC ACID
Article Data:	98

Formula:	C₃H₂N₂O₃
Molecular Weight:	114.06
Synonyms:	Imidazolidinetrione(7CI,8CI,9CI);Parabanic acid (6CI);NSC 9789;Oxalylurea;Trioxoimidazolidine;
EINECS:	204-434-3
Density:	1.623 g/cm³
Melting Point:	249 °C (dec.)(lit.)
Boiling Point:	213.51°C (rough estimate)
Solubility:	soluble in water, ethanol; slightly soluble in ether
Appearance:	white crystalline solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	75.27000
LogP:	-0.99000

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Specification

The 2, 4, 5-Imidazolidinetrione, with the CAS registry number of 120-89-8, is also known as Oxalylurea. It belongs to the product categories of Various Intermediates; Intermediates; Miscellaneous Reagents. Its EINECS registry number is 204-434-3. This chemical's molecular formula is C₃H₂N₂O₃ and molecular weight is 114.06. What's more, its IUPAC name is Imidazolidine-2, 4, 5-trione. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, 2, 4, 5-Imidazolidinetrione is a useful synthetic intermediate.

Physical properties about 2, 4, 5-Imidazolidinetrione are: (1)ACD/LogP: -1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.12; (4)ACD/LogD (pH 7.4): -3.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.44; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 57.69 Å²; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 20.92 cm³; (15)Molar Volume: 70.2 cm³; (16)Surface Tension: 56.2 dyne/cm; (17)Density: 1.623 g/cm³.

Preparation: this chemical is prepared by Imidazolidine-2, 4-dione. The reaction needs reagent NO₂. The reaction time is 8 hours with reaction temperature of 100 °C. The yield is about 100 %.

Uses of 2, 4, 5-Imidazolidinetrione: it is used to produce other chemicals. For example, it is used to produce 5-(N-Methyl-N-phenylamino)-4-phenylimidazole-2-carboxamide at ambient temperature. This reaction needs solvents Propan-2-ol and CH₂Cl₂. The yield is about 78 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1C(=O)NC(=O)N1
(2) InChI: InChI=1/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)
(3) InChIKey: ZFLIKDUSUDBGCD-UHFFFAOYAO