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| CAS No.: | 518048-06-1 |
|---|---|
| Name: | 5-Methyl-[1,3,4]oxadiazole-2-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C4H4N2O3 |
| Molecular Weight: | 128.09 |
| Synonyms: | 1,3,4-oxadiazole-2-carboxylic acid, 5-methyl-; |
| Density: | 1.464 g/cm3 |
| Boiling Point: | 317.9 °C at 760 mmHg |
| Flash Point: | 146.1 °C |
| PSA: | 76.22000 |
| LogP: | 0.07620 |
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Specification
The 5-Methyl-[1,3,4]oxadiazole-2-carboxylic acid with the CAS number 518048-06-1 is also called 1,3,4-oxadiazole-2-carboxylic acid, 5-methyl-. Its molecular formula is C4H4N2O3. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 76.22 Å2; (10)Index of Refraction: 1.517; (11)Molar Refractivity: 26.48 cm3; (12)Molar Volume: 87.4 cm3; (13)Polarizability: 10.5×10-24cm3; (14)Surface Tension: 65.9 dyne/cm; (15)Enthalpy of Vaporization: 59.05 kJ/mol; (16)Vapour Pressure: 0.000157 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1nnc(C)o1
(2)InChI: InChI=1/C4H4N2O3/c1-2-5-6-3(9-2)4(7)8/h1H3,(H,7,8)
(3)InChIKey: QPXQPPXGTQABCW-UHFFFAOYAU