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| CAS No.: | 70753-36-5 |
|---|---|
| Name: | 5-Isoxazolecarboxaldehyde, 3-methyl- (6CI, 7CI, 9CI) |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C5H5NO2 |
| Molecular Weight: | 111.1 |
| Synonyms: | 3-methylisoxazole-5-carbaldehyde;3-methyl-1,2-oxazole-5-carbaldehyde; |
| Density: | 1.19 g/cm3 |
| Melting Point: | 180-182 °C |
| Boiling Point: | 218.759 °C at 760 mmHg |
| Flash Point: | 86.103 °C |
| Risk Codes: | 43-50 |
| Safety: | 36/37-61 |
| PSA: | 43.10000 |
| LogP: | 0.79550 |
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- Total:21 Page 1 of 1 1
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Specification
The CAS registry number of 5-Isoxazolecarboxaldehyde,3-methyl-(6CI, 7CI, 9CI) is 70753-36-5. The IUPAC name is 3-methyl-1,2-oxazole-5-carbaldehyde. In addition, the molecular formula is C5H5NO2 and the molecular weight is 111.0987. It belongs to the class of Aldehyde.
Physical properties about 5-Isoxazolecarboxaldehyde,3-methyl-(6CI, 7CI, 9CI) are: (1)ACD/LogP: 0.23 ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 23; (5)ACD/KOC (pH 7.4): 23; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 43.1 Å2; (10)Index of Refraction: 1.516; (11)Molar Refractivity: 28.222 cm3; (12)Molar Volume: 93.393 cm3; (13)Polarizability: 11.188 ×10-24cm3; (14)Surface Tension: 42.248 dyne/cm; (15)Density: 1.19 g/cm3; (16)Flash Point: 86.103 °C; (17)Enthalpy of Vaporization: 45.515 kJ/mol; (18)Boiling Point: 218.759 °C at 760 mmHg; (19)Vapour Pressure: 0.124 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1onc(c1)C
(2)InChI: InChI=1/C5H5NO2/c1-4-2-5(3-7)8-6-4/h2-3H,1H3
(3)InChIKey: GEWPFPUABRRBPS-UHFFFAOYAH