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Cas Database |
| Name |
Diethylcarbamyl chloride |
EINECS | 201-798-5 |
| CAS No. | 88-10-8 | Density | 1.069 g/cm3 |
| PSA | 20.31000 | LogP | 1.68700 |
| Solubility | Hydrolysis in water | Melting Point |
-32 °C(lit.) |
| Formula | C5H10ClNO | Boiling Point | 186 °C at 760 mmHg |
| Molecular Weight | 135.594 | Flash Point | 75 °C |
| Transport Information | UN 3265 8/PG 3 | Appearance | clear yellow to brownish liquid |
| Safety | 26-36/37 | Risk Codes | 20/22-36/37/38-40 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Carbamicchloride, diethyl- (9CI);Carbamoyl chloride, diethyl- (6CI,7CI,8CI);(Diethylamino)carbonyl chloride;Carbamic chloride,N,N-diethyl-;N,N-Diethylcarbamoyl chloride;N,N-Diethylchloroformamide;NSC 223067; |
Article Data | 46 |
Diethylcarbamyl chloride Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: disulfiram With chlorine In dichloromethane at 24 - 26℃; for 7h; Cooling with ice; Stage #2: With water; sodium hydrogencarbonate In dichloromethane Cooling with ice; | 90.3% |
| Conditions | Yield |
|---|---|
| Stage #1: chloro(chlorosulfanyl)methanone; diethylamine In dichloromethane at 40℃; Inert atmosphere; Stage #2: With chlorine In dichloromethane at 20℃; | 88.6% |
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride In benzene at 50℃; for 6h; | A 1.3% B 87% |
| With sulfuryl dichloride In benzene at 60℃; for 4h; | A 1.3% B 87% |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In dichloromethane at -10℃; | 73.2% |
| In tetrachloromethane; N,N-dimethyl-formamide for 6h; Reflux; | |
| With N,N-dimethyl-formamide In tetrachloromethane for 6h; Reflux; | |
| With sodium hydrogencarbonate In dichloromethane at -10 - 0℃; | |
| With sodium hydrogencarbonate In dichloromethane at -10 - 20℃; |
- 37174-63-3
S-Methyl N,N-diethylthiocarbamate
- 88-10-8
N,N-diethylcarbamyl chloride
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride at 0 - 20℃; for 1h; | 72% |
- 56-23-5
tetrachloromethane
- 121-44-8
triethylamine
A
- 1187-03-7
N,N,N',N'-tetraethylurea
B
- 88-10-8
N,N-diethylcarbamyl chloride
| Conditions | Yield |
|---|---|
| With heptamethyl Coβ-perchlorato-cob(II)yrinate; tetrabutylammonium perchlorate In acetonitrile at 20℃; for 3h; Electrolysis; | A 52% B 12% |
| Conditions | Yield |
|---|---|
| With trichlorophosphate In acetonitrile for 7h; Heating; | 42.1% |
| With trichlorophosphate In acetonitrile Reflux; |
- 67-56-1
methanol
- 75-44-5
phosgene
- 121-44-8
triethylamine
A
- 4652-44-2
N-(methoxycarbonyl)diethylamine
B
- 88-10-8
N,N-diethylcarbamyl chloride
| Conditions | Yield |
|---|---|
| Stage #1: phosgene; triethylamine In dichloromethane; toluene at 20℃; for 8h; Stage #2: methanol In dichloromethane; toluene at 20℃; | A 28% B 12% |
- 67-56-1
methanol
- 75-44-5
phosgene
- 121-44-8
triethylamine
A
- 69892-16-6
dimethyl 2-[(diethylamino)methylidene]propanedioate
B
- 58243-07-5
methyl (E)-3-(diethylamino)-2-propenoate
C
- 88-10-8
N,N-diethylcarbamyl chloride
| Conditions | Yield |
|---|---|
| Stage #1: phosgene; triethylamine In tetrahydrofuran; toluene at 20℃; for 6h; Stage #2: methanol In tetrahydrofuran; toluene at 20℃; | A 6% B 21% C 14% |
- 55441-26-4
2-(diethylamino)-2-oxoacetic acid
- 88-10-8
N,N-diethylcarbamyl chloride
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride |
Diethylcarbamyl chloride Consensus Reports
Reported in EPA TSCA Inventory.
Diethylcarbamyl chloride Standards and Recommendations
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
Diethylcarbamyl chloride Specification
1. Introduction of Diethylcarbamyl chloride
With the CAS registry number 88-10-8, Diethylcarbamyl chloride is also named as Diethylchloroformamide. The IUPAC name of this chemical is N,N-diethylcarbamoyl chloride. The product's categorie is Pharmaceutical Intermediates. It is clear yellow to brownish liquid which is sensitive to moisture. When heated to decomposition it emits highly toxic fumes of Cl− and NOx. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
2. Properties of Diethylcarbamyl chloride
(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): 5.77; (6)ACD/BCF (pH 7.4): 5.77; (7)ACD/KOC (pH 5.5): 122.01; (8)ACD/KOC (pH 7.4): 122.01; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.445; (13)Molar Refractivity: 33.81 cm3; (14)Molar Volume: 126.8 cm3; (15)Polarizability: 13.4×10-24 cm3; (16)Surface Tension: 31.4 dyne/cm; (17)Enthalpy of Vaporization: 42.22 kJ/mol; (18)Vapour Pressure: 0.678 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 135.045092; (21)MonoIsotopic Mass: 135.045092; (22)Topological Polar Surface Area: 20.3; (23)Heavy Atom Count: 8; (24)Complexity: 80.5.
3. Structure Descriptors of Diethylcarbamyl chloride
1. SMILES:ClC(=O)N(CC)CC
2. InChI:InChI=1/C5H10ClNO/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3
3. InChIKey:OFCCYDUUBNUJIB-UHFFFAOYAV
4. Toxicity of Diethylcarbamyl chloride
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 750mg/kg (750mg/kg) | National Technical Information Service. Vol. AD691-490, | |
| rabbit | LDLo | skin | 12840mg/kg (12840mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0571246, |
| rat | LCLo | inhalation | 159ppm/7H (159ppm) | National Technical Information Service. Vol. OTS0571246, | |
| rat | LD50 | oral | 2700mg/kg (2700mg/kg) | BEHAVIORAL: COMA GASTROINTESTINAL: ALTERATION IN GASTRIC SECRETION BLOOD: CHANGES IN SPLEEN | National Technical Information Service. Vol. OTS0571246, |
5. Safety Information of Diethylcarbamyl chloride
Hazard Symbols:
XnRisk Codes:
R20/22:Harmful by inhalation and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
R40:Limited evidence of a carcinogenic effect.
Safety Description:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37:Wear suitable protective clothing and gloves.
6. Preparation of Diethylcarbamoyl chloride
Formyl chlorination of ethylenediamine and phosgene to get crude diethylcarbamic chloride. Then we can get the product by deacidification.
7. Use of Diethylcarbamoyl chloride
Diethylcarbamoyl chloride is used as intermediate of pharmaceutical and pesticide benthiocarb. And it can react with 4-methoxy-aniline to get N,N-diethyl-N'-(4-methoxy-phenyl)-urea. This reaction needs reagent pyridine and solvent CH2Cl2 by heating. The yield is 55 %.
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8. Other details of Diethylcarbamoyl chloride
Diethylcarbamoyl chloride is not only harmful by inhalation and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and gloves.
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