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699-40-1

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Basic Information
CAS No.: 699-40-1
Name: 5,5-DICHLOROBARBITURIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 699-40-1 (5,5-DICHLOROBARBITURIC ACID)
Formula: C4H2Cl2N2O3
Molecular Weight: 196.977
Synonyms: Barbituricacid, 5,5-dichloro- (7CI);5,5-Dichlorobarbituric acid;
Density: 1.83 g/cm3
PSA: 75.27000
LogP: 0.18390
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Specification

The 2,4,6(1H,3H,5H)-Pyrimidinetrione,5,5-dichloro-, with the CAS registry number 699-40-1, is also known as ZINC02524496. This chemical's molecular formula is C4H2Cl2N2O3 and molecular weight is 196.97628. Its IUPAC name is called 5,5-dichloro-1,3-diazinane-2,4,6-trione.

Physical properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione,5,5-dichloro-: (1)ACD/LogP: -0.29; (2)ACD/LogD (pH 5.5): -0.53; (3)ACD/LogD (pH 7.4): -1.87; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.6; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)Index of Refraction: 1.584; (11)Molar Refractivity: 35.84 cm3; (12)Molar Volume: 107 cm3; (13)Surface Tension: 67.3 dyne/cm; (14)Density: 1.83 g/cm3.

Uses of 2,4,6(1H,3H,5H)-Pyrimidinetrione,5,5-dichloro-: it can be used to produce 1-(2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-pyridinium-betaine by heating. This reaction may need 30 min. The yield is about 89%.

2,4,6(1H,3H,5H)-Pyrimidinetrione,5,5-dichloro- can be used to produce 1-(2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-pyridinium-betaine by heating

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(=O)C(C(=O)NC(=O)N1)(Cl)Cl
(2)InChI: InChI=1S/C4H2Cl2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11)
(3)InChIKey: REGZNRJTBVIGMJ-UHFFFAOYSA-N