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19645-77-3

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Basic Information
CAS No.: 19645-77-3
Name: 5-CHLOROBARBITURIC ACID
Article Data: 8
Molecular Structure:
Molecular Structure of 19645-77-3 (5-CHLOROBARBITURIC ACID)
Formula: C4H3ClN2O3
Molecular Weight: 162.532
Synonyms: Barbituricacid, 5-chloro- (7CI,8CI);5-Chloro-2,4,6-trihydroxypyrimidine;5-Chlorobarbituric acid;
EINECS: 243-200-5
Density: 1.69 g/cm3
Melting Point: 320 °C
Appearance: off-white to light beige powder
Risk Codes: 36/37/38
Safety: 24/25
PSA: 75.27000
LogP: -0.38260
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Specification

The 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-chloro-, with the CAS registry number 19645-77-3, is also known as 5-Chlorobarbituric acid. Its EINECS registry number is 243-200-5. This chemical's molecular formula is C4H3ClN2O3 and molecular weight is 162.5312. Its IUPAC name is called 5-chloro-1,3-diazinane-2,4,6-trione. When you are using this chemical, please be cautious about it. It is irritating to eyes, respiratory system and skin. You must avoid contact with skin and eyes. What's more, the product should be sealed and stored in cool and dry place.

Physical properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-chloro-: (1)ACD/LogP: -0.95; (2)ACD/LogD (pH 5.5): -3.32; (3)ACD/LogD (pH 7.4): -3.45; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)Index of Refraction: 1.561; (11)Molar Refractivity: 30.97 cm3; (12)Molar Volume: 95.6 cm3; (13)Surface Tension: 63 dyne/cm; (14)Density: 1.69 g/cm3.

Uses of 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-chloro-: it can be used to produce 1-(2,4,6-trioxo-tetrahydro-pyrimidin-5-ylidene)-nicotinic acid methyl ester by heating. This reaction will need solvent dimethylformamide with reaction time of 5 min. The yield is about 71%.

2,4,6(1H,3H,5H)-Pyrimidinetrione,5-chloro- can be used to produce 1-(2,4,6-trioxo-tetrahydro-pyrimidin-5-ylidene)-nicotinic acid methyl ester by heating

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(C(=O)NC(=O)NC1=O)Cl
(2)InChI: InChI=1S/C4H3ClN2O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,(H2,6,7,8,9,10)
(3)InChIKey: XDDWKERRJNWQIL-UHFFFAOYSA-N