CAS No.776-19-2,1,3,4,6-Tetrachlorotetrahydroimidazo(4,5-d)imidazole-2,5(1H,3H)-dione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	776-19-2
Name:	1,3,4,6-Tetrachlorotetrahydroimidazo(4,5-d)imidazole-2,5(1H,3H)-dione
Article Data:	4

Formula:	C₄H₂Cl₄N₄O₂
Molecular Weight:	279.897
Synonyms:	Glycoluril,1,3,4,6-tetrachloro- (6CI,7CI,8CI);1,3,4,6-Tetrachloroglycoluril;2,4,6,8-Tetrachloro-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-dione;Tetrachloroglycoluril;
EINECS:	212-276-1
Density:	2.22 g/cm³
Melting Point:	180 °C
Boiling Point:	352.6 °C at 760 mmHg
Flash Point:	167 °C
PSA:	47.10000
LogP:	1.48060

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Specification

The 1,3,4,6-Tetrachloroglycoluril, with the CAS registry number 776-19-2, is also known as 1,3,4,6-Tetrachlorotetrahydroimidazo(4,5-d)imidazole-2,5(1H,3H)-dione and 1,3,4,6-Tetrachloro-3a,4,6,6a-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione. The EINECS registry number of 1,3,4,6-Tetrachloroglycoluril is 212-276-1. This chemical's molecular formula is C₄H₂Cl₄N₄O₂ and molecular weight is 279.89628. What's more, its IUPAC name is called 1,3,4,6-Tetrachloro-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione. And its systematic name is 1,3,4,6-Tetrachlorotetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione.

Physical properties about this chemical are: (1) ACD/LogP: 0.89; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.89; (4) ACD/LogD (pH 7.4): 0.89; (5) ACD/BCF (pH 5.5): 2.78; (6) ACD/BCF (pH 7.4): 2.78; (7) ACD/KOC (pH 5.5): 72.43; (8) ACD/KOC (pH 7.4): 72.43; (9) #H bond acceptors: 6; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 47.1 Å²; (13) Index of Refraction: 1.754; (14) Molar Refractivity: 51.52 cm³; (15) Molar Volume: 125.9 cm³; (16) Melting Point: 180 °C; (17) Surface Tension: 100 dyne/cm; (18) Density: 2.22 g/cm³; (19) Flash Point: 167 °C; (20) Enthalpy of Vaporization: 59.74 kJ/mol; (21) Boiling Point: 352.6 °C at 760 mmHg; (22) Vapour Pressure: 3.8E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C12C(N(C(=O)N1Cl)Cl)N(C(=O)N2Cl)Cl
(2) InChI: InChI=1S/C4H2Cl4N4O2/c5-9-1-2(11(7)3(9)13)12(8)4(14)10(1)6/h1-2H
(3) InChIKey: TWVLNKKMSLYUQQ-UHFFFAOYSA-N