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| CAS No.: | 13670-39-8 |
|---|---|
| Name: | 1-(4,5-dihydrooxazol-2-yl)acetone |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C6H9NO2 |
| Molecular Weight: | 127.143 |
| Synonyms: | 2-Propanone,1-(2-oxazolin-2-yl)- (8CI);1-(4,5-Dihydrooxazol-2-yl)acetone;1-(4,5-Dihydro-1,3-oxazol-2-yl)propan-2-one; |
| EINECS: | 237-150-3 |
| Density: | 1.17 g/cm3 |
| Boiling Point: | 190.1 °C at 760 mmHg |
| Flash Point: | 82.9 °C |
| PSA: | 38.66000 |
| LogP: | -0.17020 |
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Specification
The 2-Propanone,1-(4,5-dihydro-2-oxazolyl)-, with the CAS registry number 13670-39-8, is also known as 1-(4,5-Dihydrooxazol-2-yl)acetone. Its EINECS number is 237-150-3. This chemical's molecular formula is C6H9NO2 and molecular weight is 127.14. What's more, its systematic name is 1-(4,5-Dihydro-1,3-oxazol-2-yl)propan-2-one.
Physical properties of 2-Propanone,1-(4,5-dihydro-2-oxazolyl)- are: (1)ACD/LogP: -1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.14; (4)ACD/LogD (pH 7.4): -1.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.45; (8)ACD/KOC (pH 7.4): 6.05; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.66 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 32.75 cm3; (15)Molar Volume: 107.9 cm3; (16)Polarizability: 12.98×10-24 cm3; (17)Surface Tension: 38.1 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 82.9 °C; (20)Enthalpy of Vaporization: 42.63 kJ/mol; (21)Boiling Point: 190.1 °C at 760 mmHg; (22)Vapour Pressure: 0.55 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-methyl-4,5-dihydro-oxazole and 2,2'-bis-chloromethyl-biphenyl at the temperature of -78 °C. It will need reagent LDA and solvent tetrahydrofuran with the reaction time of 0.5 hour. The yield is about 56%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)CC/1=N/CCO\1
(2)InChI: InChI=1S/C6H9NO2/c1-5(8)4-6-7-2-3-9-6/h2-4H2,1H3
(3)InChIKey: MZKKDCLSTQPJPX-UHFFFAOYSA-N