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| CAS No.: | 85-98-3 |
|---|---|
| Name: | N,N'-DIETHYL-N,N'-DIPHENYLUREA |
| Molecular Structure: | |
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| Formula: | C17H20N2O |
| Molecular Weight: | 268.359 |
| Synonyms: | Carbanilide,N,N'-diethyl- (7CI,8CI);Centralite 1 (6CI);1,3-Diethyl-1,3-diphenylurea;Carbamite;Centralite;Centralite I;Ethyl centralite;N,N'-Diethyl-N,N'-diphenylurea;N,N'-Diethylcarbanilide;NSC 28779;NSC 44038;sym-Diethyldiphenylurea; |
| EINECS: | 201-645-2 |
| Density: | 1.118 g/cm3 |
| Melting Point: | 73-75 °C(lit.) |
| Boiling Point: | 379 °C at 760 mmHg |
| Flash Point: | 150.8 °C |
| Solubility: | Insoluble in water |
| Appearance: | white crystalline powder |
| Hazard Symbols: | F,Xn |
| Risk Codes: | 11-20/21/22-36-52/53-22 |
| Safety: | 22-24/25 |
| PSA: | 23.55000 |
| LogP: | 4.15940 |
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| Conditions | Yield |
|---|---|
| With sodium hydroxide; potassium carbonate; tetra(n-butyl)ammonium hydrogensulfate In toluene for 3h; Alkylation; Heating; | 97% |
- 33758-39-3
N-ethyl-N-phenyl carbamoyl chloride
- 85-98-3
ethyl centralite
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); potassium hydrogencarbonate In 1,4-dioxane at 100℃; for 48h; Schlenk technique; Inert atmosphere; | 59% |
| Conditions | Yield |
|---|---|
| With oxygen; potassium iodide In neat (no solvent) at 122℃; for 6h; Green chemistry; | 48% |
- 110-86-1
pyridine
- 33758-39-3
N-ethyl-N-phenyl carbamoyl chloride
- 55-21-0
benzamide
- 85-98-3
ethyl centralite
| Conditions | Yield |
|---|---|
| at 120℃; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; dihydrogen peroxide |
| Conditions | Yield |
|---|---|
| With zinc(II) oxide at 200℃; | |
| at 130℃; |
| Conditions | Yield |
|---|---|
| at 160 - 210℃; |
| Conditions | Yield |
|---|---|
| With zinc(II) oxide at 200℃; |
| Conditions | Yield |
|---|---|
| at 120℃; |
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Consensus Reports
Specification
The N,N'-Diethylcarbanilide, also known as Bis(N-ethyl-N-phenyl)urea, is the organic compound with the formula C17H20N2O. This chemical belongs to the product categories of Industrial/Fine Chemicals; Carbonyl Compounds; Organic Building Blocks; Ureas. Its EINECS registry number is 201-645-2. With the CAS registry number 85-98-3, its IUPAC name is called 1,3-diethyl-1,3-diphenylurea. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. When you are using this chemical, please be cautious about it. You should not breathe its dust. What's more, you must avoid contact it with skin and eyes.
Physical properties of N,N'-Diethylcarbanilide: (1)ACD/LogP: 3.59; (2)ACD/LogD (pH 5.5): 3.58; (3)ACD/LogD (pH 7.4): 3.58; (4)ACD/BCF (pH 5.5): 312.17; (5)ACD/BCF (pH 7.4): 312.18; (6)ACD/KOC (pH 5.5): 2123.69; (7)ACD/KOC (pH 7.4): 2123.72; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.615; (11)Molar Refractivity: 83.74 cm3; (12)Molar Volume: 239.9 cm3; (13)Surface Tension: 47.9 dyne/cm; (14)Density: 1.118 g/cm3; (15)Flash Point: 150.8 °C; (16)Enthalpy of Vaporization: 62.7 kJ/mol; (17)Boiling Point: 379 °C at 760 mmHg; (18)Vapour Pressure: 6.04E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 1,3-diphenyl-urea and sulfuric acid diethyl ester. This reaction is a kind of Alkylation. It will need reagents NaOH, K2CO3 and solvent toluene. The reaction time is 3 hours. The yield is about 97%.
Uses of N,N'-Diethylcarbanilide: it can be used to prepare N,N'-diethyl-N,N'-bis-(4-nitro-phenyl)-urea. This reaction will need reagents acetic acid, water and nitric acid.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2
(2)InChI: InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
(3)InChIKey: PZIMIYVOZBTARW-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | oral | 2500mg/kg (2500mg/kg) | LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 41(5), Pg. 21, 1976. |
| rat | LD50 | oral | 2750mg/kg (2750mg/kg) | LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 41(5), Pg. 21, 1976. |