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Cas Database |
| Name |
Ethyl oxazole-5-carboxylate |
EINECS | N/A |
| CAS No. | 118994-89-1 | Density | 1.177 g/cm3 |
| PSA | 52.33000 | LogP | 0.85130 |
| Solubility | Soluble in water (35 g/L at 25°C). | Melting Point |
N/A |
| Formula | C6H7NO3 | Boiling Point | 201.966 °C at 760 mmHg |
| Molecular Weight | 141.126 | Flash Point | 75.947 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-36/37/39 | Risk Codes |
 Xi:Harmful/Irritant/Keep
|
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Ethyl 1,3-oxazole-5-carboxylate; |
Article Data | 15 |
Ethyl oxazole-5-carboxylate Synthetic route
- 924-44-7
glyoxylic acid ethyl ester
- 38622-91-2, 36635-61-7
[(p-methylphenyl)sulfonylmethyl]isonitrile
- 118994-89-1
oxazol-5-yl-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane; toluene at 0℃; for 3h; Inert atmosphere; | 92% |
| With potassium carbonate In ethanol at 80℃; | 86% |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane; toluene for 3h; | 80% |
- 593-75-9, 685498-28-6
methyl isocyanate
- 95-92-1
oxalic acid diethyl ester
- 118994-89-1
oxazol-5-yl-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| Stage #1: methyl isocyanate With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1.33333h; Metallation; Stage #2: oxalic acid diethyl ester In tetrahydrofuran; hexane at -78 - 20℃; for 2h; Cyclization; | 71% |
- 924-44-7
glyoxylic acid ethyl ester
- 118994-89-1
oxazol-5-yl-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 0℃; Inert atmosphere; | |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane; toluene at 0℃; for 1.33333h; Inert atmosphere; |
- 67-56-1
methanol
- 924-44-7
glyoxylic acid ethyl ester
- 38622-91-2, 36635-61-7
[(p-methylphenyl)sulfonylmethyl]isonitrile
A
- 121432-12-0
methyl oxazole-5-carboxylate
B
- 118994-89-1
oxazol-5-yl-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| Stage #1: methanol; glyoxylic acid ethyl ester With caesium carbonate In tetrahydrofuran at 50℃; for 0.5h; Stage #2: [(p-methylphenyl)sulfonylmethyl]isonitrile In tetrahydrofuran; acetic acid at 60℃; for 1h; | |
| With caesium carbonate at 60℃; |
- 106-38-7
para-bromotoluene
- 118994-89-1
oxazol-5-yl-carboxylic acid ethyl ester
- 1037597-71-9
ethyl 2-(p-tolyl)oxazole-5-carboxylate
| Conditions | Yield |
|---|---|
| With palladium diacetate; Cu(1+)*C12H8N2*Br(1-)*C18H15P; 1,8-diazabicyclo[5.4.0]undec-7-ene; tricyclohexylphosphine tetrafluoroborate In 1,4-dioxane at 110℃; for 18h; Sealed tube; Inert atmosphere; Glovebox; | 96% |
- 2142-63-4
1-(3-Bromophenyl)ethanone
- 118994-89-1
oxazol-5-yl-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With palladium diacetate; Cu(1+)*C12H8N2*Br(1-)*C18H15P; 1,8-diazabicyclo[5.4.0]undec-7-ene; tricyclohexylphosphine tetrafluoroborate In 1,4-dioxane at 110℃; for 18h; Sealed tube; Inert atmosphere; Glovebox; | 95% |
- 13472-85-0
2-methoxy-5-bromopyridine
- 118994-89-1
oxazol-5-yl-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With palladium diacetate; Cu(1+)*C12H8N2*Br(1-)*C18H15P; 1,8-diazabicyclo[5.4.0]undec-7-ene; tricyclohexylphosphine tetrafluoroborate In 1,4-dioxane at 110℃; for 18h; Sealed tube; Inert atmosphere; Glovebox; | 93% |
- 118994-89-1
oxazol-5-yl-carboxylic acid ethyl ester
- 158178-93-9
Oxazole-5-carboxamide
| Conditions | Yield |
|---|---|
| In methanol; ammonia liquid NH3; | 92% |
| With ammonia In methanol at 20℃; for 2h; | 92% |
| In ammonia liquid NH3; | 92% |
| With ammonia In methanol at 20℃; for 2h; | 92% |
| With ammonia In methanol at 20℃; for 2h; | 92% |
- 118994-89-1
oxazol-5-yl-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With palladium diacetate; caesium carbonate; Trimethylacetic acid; ruphos In toluene at 100℃; for 3h; | 92% |
- 611-73-4
Benzoylformic acid
- 118994-89-1
oxazol-5-yl-carboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With nickel(II) perchlorate hexahydrate; silver carbonate In benzene at 170℃; for 24h; | 90% |
| With cobalt(II) perchlorate hexahydrate; silver carbonate at 170℃; for 24h; Sealed tube; | 62% |
Ethyl oxazole-5-carboxylate Specification
The 5-Oxazolecarboxylicacid, ethyl ester, with its CAS registry number 118994-89-1, has the systematic name of ethyl 1,3-oxazole-5-carboxylate. With its molecular foumula of C6H7NO3, it has the formula weight of 141.12. Besides, its product categories are including Carboxylicester; Blocks; Oxazoles. For being a kind of irritant chemical, it may cause inflammation to the skin or other mucous membranes.
The characteristics of 5-Oxazolecarboxylicacid, ethyl ester are as follows: (1)ACD/LogP: 0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 52; (8)ACD/KOC (pH 7.4): 52; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.33 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 33.05 cm3; (15)Molar Volume: 119.851 cm3; (16)Polarizability: 13.102×10-24cm3; (17)Surface Tension: 39.275 dyne/cm; (18)Density: 1.177 g/cm3; (19)Flash Point: 75.947 °C; (20)Enthalpy of Vaporization: 43.818 kJ/mol; (21)Boiling Point: 201.966 °C at 760 mmHg; (22)Vapour Pressure: 0.3 mmHg at 25°C.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C(OCC)c1ocnc1
(2)InChI:InChI=1/C6H7NO3/c1-2-9-6(8)5-3-7-4-10-5/h3-4H,2H2,1H3
(3)InChIKey:KRMORCCAHXFIHF-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C6H7NO3/c1-2-9-6(8)5-3-7-4-10-5/h3-4H,2H2,1H3
(5)Std. InChIKey:KRMORCCAHXFIHF-UHFFFAOYSA-N
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