- 4-Methyloxazole
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Cas Database |
| Name |
4-Methyloxazole |
EINECS | 211-763-6 |
| CAS No. | 693-93-6 | Density | 1.016 g/cm3 |
| PSA | 26.03000 | LogP | 0.98300 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C4H5NO | Boiling Point | 88 °C at 760 mmHg |
| Molecular Weight | 83.0898 | Flash Point | 20.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-Methyl-1,3-oxazole;AC1L2CDQ;AC1Q4VP5; |
Article Data | 6 |
4-Methyloxazole Synthetic route
| Conditions | Yield |
|---|---|
| With copper(II) oxide at 180℃; | 75% |
| With copper(II) oxide |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium hydroxide; hydrogen isocyanide In N,N-dimethyl-aniline; 1,2-dichloro-benzene |
| Conditions | Yield |
|---|---|
| With N,N-diethylaniline | |
| With hydrogenchloride; hydrogen isocyanide In N,N-dimethyl-aniline; nitrobenzene; cyclohexanol |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hydrogen isocyanide In dichloromethane; N,N-dimethyl-aniline |
| Conditions | Yield |
|---|---|
| With N,N-diethylaniline | |
| With 1-methyl-pyrrolidin-2-one; N,N-diethylaniline |
| Conditions | Yield |
|---|---|
| With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl) palladium(II) dichloride; 2,2,6,6-tetramethylpiperidyl zinc chloride-lithium chloride complex In tetrahydrofuran at 80℃; for 6h; Inert atmosphere; regioselective reaction; | 98% |
- 693-93-6
4-methyloxazole
- 80522-42-5
triisopropylsilyl trifluoromethanesulfonate
| Conditions | Yield |
|---|---|
| Stage #1: 4-methyloxazole With n-butyllithium In tetrahydrofuran; hexane at -30℃; for 0.5h; Stage #2: triisopropylsilyl trifluoromethanesulfonate In tetrahydrofuran; hexane at -10℃; | 98% |
| Stage #1: 4-methyloxazole With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: triisopropylsilyl trifluoromethanesulfonate In tetrahydrofuran at -10 - 25℃; for 12h; Inert atmosphere; | 81% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-methyloxazole With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.166667h; Stage #2: With zinc(II) chloride In tetrahydrofuran; hexane at -78℃; for 0.25h; Stage #3: C14H15BrN6O4 With bis-triphenylphosphine-palladium(II) chloride In tetrahydrofuran; hexane at 75℃; for 0.166667h; Negishi coupling reaction; Inert atmosphere; Microwave irradiation; | 88% |
- 693-93-6
4-methyloxazole
- 104462-87-5
3-<1-(Methoxycarbonyl)cyclopropyl>-2-propinsaeure-methylester
- 104462-98-8
4-<1-(Methoxycarbonyl)cyclopropyl>-3-furancarbonsaeure-methylester
| Conditions | Yield |
|---|---|
| at 220℃; for 20h; | 87% |
4-Methyloxazole Specification
The Oxazole, 4-methyl- with CAS registry number of 693-93-6 is also known as 4-Methyloxazole. The IUPAC name is 4-Methyl-1,3-oxazole. Its EINECS registry number is 211-763-6. In addition, the formula is C4H5NO and the molecular weight is 83.09.
Physical properties about Oxazole, 4-methyl- are: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 1.62; (6)ACD/BCF (pH 7.4): 1.63; (7)ACD/KOC (pH 5.5): 49.26; (8)ACD/KOC (pH 7.4): 49.27; (9)#H bond acceptors: 2 ; (10)Index of Refraction: 1.438; (11)Molar Refractivity: 21.46 cm3; (12)Molar Volume: 81.7 cm3; (13)Surface Tension: 31.1 dyne/cm; (14)Density: 1.016 g/cm3; (15)Flash Point: 20.5 °C; (16)Enthalpy of Vaporization: 31.45 kJ/mol; (17)Boiling Point: 88 °C at 760 mmHg; (18)Vapour Pressure: 70.1 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1=COC=N1
2. InChI: InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3
3. InChIKey: PUMREIFKTMLCAF-UHFFFAOYSA-N
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