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| CAS No.: | 623-76-7 |
|---|---|
| Name: | 1,3-Diethylurea |
| Molecular Structure: | |
|
|
|
| Formula: | C5H12N2O |
| Molecular Weight: | 116.163 |
| Synonyms: | Urea,1,3-diethyl- (6CI,7CI,8CI);1,3-Diethylurea;N,N'-Diethylurea;NSC 429;sym-Diethylurea; |
| EINECS: | 210-811-3 |
| Density: | 0.923 g/cm3 |
| Melting Point: | 112-113 °C(lit. ) |
| Boiling Point: | 263 °C at 760 mmHg |
| Flash Point: | 121.1 °C |
| Solubility: | Soluble in water. |
| Hazard Symbols: |
 F,  T
|
| Risk Codes: | 11-23/24/25-36/37/38 |
| Safety: | 22-24/25-36/37/39-15-3/7/9 |
| PSA: | 41.13000 |
| LogP: | 1.10720 |
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- 75-04-7
ethylamine
- 39076-43-2
S-methyl N-ethylthiocarbamate
A
- 74-93-1
methylthiol
B
- 623-76-7
N,N'-diethylurea
| Conditions | Yield |
|---|---|
| In water at 40℃; for 8h; | A n/a B 100% |
| Conditions | Yield |
|---|---|
| With water; triethylamine In 1,4-dioxane at 20℃; for 0.05h; | 98.5% |
| With Ta(η5-C5Me5)(η3-1-phenylallyl)2 In toluene for 12h; Ambient temperature; | 63% |
| durch Zersetzung mit Wasser; | |
| With hydrogen sulfide |
| Conditions | Yield |
|---|---|
| In water at 60℃; for 5h; | 96% |
| at 100℃; |
- 201230-82-2
carbon monoxide
- 6667-19-2
benzenenesulfenyl dimethylamine
A
- 623-76-7
N,N'-diethylurea
B
- 14288-05-2
N,N,N',N'-tetraethyloxamide
C
- 109-89-7
diethylamine
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0) In pyridine at 80℃; under 14701.2 Torr; for 10h; Carbonylation; | A n/a B 1.4 % Spectr. C 3 % Spectr. D 90% |
| Conditions | Yield |
|---|---|
| With cerium(III) chloride; potassium iodide In water for 0.0666667h; microwave irradiation; | 87% |
| at 140 - 150℃; Neat (no solvent); |
- 201230-82-2
carbon monoxide
A
- 623-76-7
N,N'-diethylurea
B
- 14288-05-2
N,N,N',N'-tetraethyloxamide
C
- 109-89-7
diethylamine
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0) In pyridine at 80℃; under 14701.2 Torr; for 3h; Carbonylation; | A n/a B 1.4 % Spectr. C 3 % Spectr. D 81% |
- 593-77-1
N-Methylhydroxylamine
- 109-90-0
ethyl isocyanate
A
- 28145-10-0
1-ethyl-3-methylurea
B
- 623-76-7
N,N'-diethylurea
| Conditions | Yield |
|---|---|
| Stage #1: N-Methylhydroxylamine; ethyl isocyanate With magnesium oxide In acetone at 20℃; for 0.166667h; Stage #2: for 0.0583333h; Microwave irradiation; neat (no solvent); | A 74% B 10% |
A
- 623-76-7
N,N'-diethylurea
B
- 13545-63-6
1,2-bis(3-methylbenzo[d]thiazol-2(3H)-ylidene)hydrazine
| Conditions | Yield |
|---|---|
| at 220℃; under 0.5 Torr; for 0.5h; | A 73% B 67% |
- 100-65-2
N-Phenylhydroxylamine
- 109-90-0
ethyl isocyanate
A
- 623-76-7
N,N'-diethylurea
B
- 621-04-5
1-ethyl-3-phenylurea
| Conditions | Yield |
|---|---|
| Stage #1: N-Phenylhydroxylamine; ethyl isocyanate With magnesium oxide In acetone at 20℃; for 0.166667h; Stage #2: for 0.0666667h; Microwave irradiation; neat (no solvent); | A 9% B 72% |
- 7098-07-9
N-Ethylimidazole
- 935-02-4
2-cyano-1-phenylacetylene
- 109-90-0
ethyl isocyanate
A
- 623-76-7
N,N'-diethylurea
B
- 1415219-02-1
N-[(Z)-2-cyano-1-phenylethenyl]-N,1-diethyl-1H-imidazole-2-carboxamide
| Conditions | Yield |
|---|---|
| In neat (no solvent) at 20 - 25℃; for 48h; Green chemistry; stereoselective reaction; | A 31% B 65% |
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Specification
The Urea, N, N'-diethyl-, with the CAS registry number of 623-76-7, is also known as 1, 3-Diethyl-ure. It belongs to the product categories of Carbonyl Compounds; Organic Building Blocks; Ureas. Its EINECS registry number is 210-811-3. This chemical's molecular formula is C5H12N2O and molecular weight is 116.16. What's more, its IUPAC name is 1, 3-Diethylurea. This chemical's classification code is Mutation data. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact with oxidant, alkali, ignition source.
Physical properties about Urea, N, N'-diethyl- are: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.05; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.28; (8)ACD/KOC (pH 7.4): 25.28; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 32.43 cm3; (15)Molar Volume: 125.8 cm3; (16)Polarizability: 12.85×10-24 cm3; (17)Surface Tension: 29 dyne/cm; (18)Density: 0.923 g/cm3; (19)Flash Point: 121.1 °C; (20)Enthalpy of Vaporization: 50.08 kJ/mol; (21)Boiling Point: 263 °C at 760 mmHg; (22)Vapour Pressure: 0.0106 mmHg at 25 °C; (23)Melting Point: 112-113 °C(lit. ).
Preparation: this chemical is prepared by Isocyanatoethane. The reaction needs reagent H2 and solvent Tetrahydrofuran. The reaction time is 40 hours with reaction temperature of 120 °C. The yield is about 41 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 1, 3-Diethyl-4-hydroxy-2, 5-dioxo-imidazolidine-4-carboxylic acid carbamoylamide. This reaction needs solvent H2O. The reaction temperature is 90 °C. The yield is about 93 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. The dust of this chemical can not be breathed. And you should avoid contacting with skin and eyes. In addition, this chemical is toxic by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. Besides, this chemical is highly flammable, it may catch fire in contact with an ignition source. What's more, it must be stored in airtight containers and placed in a cool, well-ventilated place.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NCC)NCC
(2) InChI: InChI=1/C5H12N2O/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
(3) InChIKey: ZWAVGZYKJNOTPX-UHFFFAOYAT
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 3195mg/kg (3195mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Pharmacology and Experimental Therapeutics. Vol. 54, Pg. 188, 1935. |