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CAS No.: | 937-13-3 |
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Name: | Oxonic Acid |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C4H3N3O4 |
Molecular Weight: | 157.086 |
Synonyms: | Oxonic acid;Oteracil;1,4,5,6-Tetrahydro-4,6-dioxo-s-triazine-2-carboxylic acid;UNII-5VT6420TIG;1,3,5-Triazine-2-carboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-;AC1L1IJD; |
Density: | 2.19 g/cm3 |
Melting Point: | 261-261 °C |
Boiling Point: | 771.4 °C at 760 mmHg |
Flash Point: | 420.4 °C |
PSA: | 116.17000 |
LogP: | -1.43130 |
The 1,3,5-Triazine-2-carboxylicacid, 1,4,5,6-tetrahydro-4,6-dioxo- with CAS registry number of 937-13-3 is also known as Oxonic acid. The IUPAC name is 4,6-Dioxo-1H-1,3,5-triazine-2-carboxylic acid. In addition, the formula is C4H3N3O4 and the molecular weight is 157.08.
Physical properties about 1,3,5-Triazine-2-carboxylicacid, 1,4,5,6-tetrahydro-4,6-dioxo- are: (1)ACD/LogP: -2.58; (2)ACD/LogD (pH 5.5): -6.33; (3)ACD/LogD (pH 7.4): -6.67; (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: 7; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.813; (12)Molar Refractivity: 30.99 cm3; (13)Molar Volume: 71.6 cm3; (14)Surface Tension: 117.8 dyne/cm; (15)Density: 2.19 g/cm3; (16)Flash Point: 420.4 °C; (17)Enthalpy of Vaporization: 117.81 kJ/mol; (18)Boiling Point: 771.4 °C at 760 mmHg; (19)Vapour Pressure: 4.88E-25 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1(=NC(=O)NC(=O)N1)C(=O)O
2. InChI: InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)
3. InChIKey: RYYCJUAHISIHTL-UHFFFAOYSA-N