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| CAS No.: | 4394-85-8 |
|---|---|
| Name: | N-Formylmorpholine |
| Article Data: | 242 |
| Molecular Structure: | |
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| Formula: | C5H9NO2 |
| Molecular Weight: | 115.132 |
| Synonyms: | 4-Formylmorpholine;Morpholine, 4-formyl-;N-Morpholinecarboxaldehyde;NSC 14833; |
| EINECS: | 224-518-3 |
| Density: | 1.21 g/cm3 |
| Melting Point: | 23 °C(lit.) |
| Boiling Point: | 236.5 °C at 760 mmHg |
| Flash Point: | 107 °C |
| Solubility: | soluble in water |
| Appearance: | clear yellow liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 23-24/25 |
| PSA: | 29.54000 |
| LogP: | 0.04880 |
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| Conditions | Yield |
|---|---|
| With cyano-hydroxyimino-acetic acid 2,2-dimethyl-[1,3]dioxolan-4-ylmethyl ester; sodium hydrogencarbonate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In water at 20℃; for 3h; Reagent/catalyst; Solvent; | 100% |
| In butan-1-ol at 120℃; Solvent; Temperature; | 99.35% |
| In ethanol at 140℃; for 24h; Solvent; Autoclave; | 98% |
| Conditions | Yield |
|---|---|
| With Iron(III) nitrate nonahydrate In toluene for 7h; Reflux; | 100% |
| With water; boric acid at 100℃; for 24h; | 87% |
| With [bis(acetoxy)iodo]benzene In neat (no solvent) at 100℃; for 0.333333h; Microwave irradiation; Green chemistry; | 86% |
| Conditions | Yield |
|---|---|
| With water In tetrahydrofuran at 0℃; under 759.8 Torr; | 100% |
| In tetrahydrofuran at 0℃; Product distribution; with/without n-BuLi reag.; various inhibitors; |
| Conditions | Yield |
|---|---|
| With phenylsilane; 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine In tetrahydrofuran-d8 at 100℃; under 750.075 Torr; for 6h; Inert atmosphere; | 100% |
| With C21H24N2; phenylsilane In tetrahydrofuran at 20℃; under 750.075 - 2250.23 Torr; for 0.25h; Reagent/catalyst; Solvent; Temperature; Time; Concentration; Inert atmosphere; Glovebox; | 100% |
| With phenylsilane at 25℃; under 3750.38 Torr; for 12h; Pressure; Temperature; Autoclave; | 100% |
| Conditions | Yield |
|---|---|
| With 1,2,4-Triazole; 8-quinolinol; copper(II) choride dihydrate at 150℃; Reagent/catalyst; Temperature; | 98% |
| With zinc(II) phthalocyanine; carbon dioxide; phenylsilane at 25℃; under 3750.38 Torr; for 6h; Autoclave; chemoselective reaction; | 92% |
| Stage #1: N,N-dimethyl-formamide With bis(2-chlorophenyl)borinic acid; acetic acid at 65℃; for 0.25h; Inert atmosphere; Stage #2: morpholine at 65℃; for 24h; Inert atmosphere; | 89% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 25℃; for 6h; | 97% |
| With potassium iodide In water Ambient temperature; electrolysis; | 83% |
| With oxygen; sodium hydroxide In tetrahydrofuran; water at 10℃; for 23h; | 75% |
| Conditions | Yield |
|---|---|
| In ethyl acetate for 1h; Ambient temperature; | 97% |
| Conditions | Yield |
|---|---|
| With oxygen; Cu-X zeolite In 1,2-dichloro-ethane; acetonitrile at 50℃; for 5h; Oxidation; Oxidative cleavage; | A 96% B 97% |
| Conditions | Yield |
|---|---|
| With calcium(II) bis(trifluoromethanesulfonyl)imide In neat (no solvent) at 115℃; for 1h; Microwave irradiation; Sealed tube; | 96% |
| With methanol at 140℃; for 16h; Reagent/catalyst; | 92.7% |
| With 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine In toluene at 20℃; for 0.5h; | 90% |
| With [bis({2‐[bis(propan‐2‐yl)phosphanyl]ethyl})amide](carbonyl)(hydride)iron(II) In tetrahydrofuran at 80℃; for 8h; Catalytic behavior; Mechanism; Reagent/catalyst; Schlenk technique; Sealed tube; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| dodecacarbonyl-triangulo-triruthenium In tetrahydrofuran at 185℃; for 24h; | 95.5% |
| With 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine In toluene at 100℃; under 22502.3 Torr; for 20h; Autoclave; | 83% |
| With potassium hydroxide In methanol at 110℃; under 7500.75 Torr; for 15h; Autoclave; | 76% |
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Consensus Reports
Specification
The IUPAC name of 4-Formylmorpholine is morpholine-4-carbaldehyde. With the CAS registry number 4394-85-8, it is also named as 4-Morpholinecarbaldehyde. The classification codes are Skin / Eye Irritant; TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. It is clear yellow liquid which is soluble in alcohol and ether. In addition, this chemical is stable under normal temperature and pressure. Moreover, it should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.3; (4)ACD/LogD (pH 7.4): -1.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.67; (8)ACD/KOC (pH 7.4): 4.67; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 30.22 cm3; (14)Molar Volume: 95.1 cm3; (15)Polarizability: 11.98×10-24 cm3; (16)Surface Tension: 52.5 dyne/cm; (17)Enthalpy of Vaporization: 47.33 kJ/mol; (18)Vapour Pressure: 0.0472 mmHg at 25°C; (19)Exact Mass: 115.063329; (20)MonoIsotopic Mass: 115.063329; (21)Topological Polar Surface Area: 29.5; (22)Heavy Atom Count: 8; (23)Complexity: 78.5.
Preparation of 4-Formylmorpholine: It can be obtained by morpholine and formaldehyde. This reaction needs reagent KI and solvent water at ambient temperature. The yield is 83%.
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Uses of 4-Formylmorpholine: It is used in the desulfurization of natural gas, synthetic gas, flue gas and gasoline. And it is the most widely used aromatic recovery solvent. Additionally, this chemical can react with benzothiazol-2-ylamine to get benzothiazol-2-yl-morpholin-4-ylmethylene-amine. This reaction needs reagent benzenesulfonyl chloride and solvent pyridine. The yield is 97 %.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. so people should not breathe vapour and avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
1. SMILES:O=CN1CCOCC1
2. InChI:InChI=1/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2
3. InChIKey:LCEDQNDDFOCWGG-UHFFFAOYAJ
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 16mL/kg (16mL/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
| rat | LD50 | oral | 6500uL/kg (6.5mL/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. |