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| CAS No.: | 79-44-7 |
|---|---|
| Name: | Dimethylcarbamoyl chloride |
| Article Data: | 59 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H6ClNO |
| Molecular Weight: | 107.54 |
| Synonyms: | Carbamicchloride, dimethyl- (9CI);Carbamoyl chloride, dimethyl- (6CI,7CI,8CI);(Dimethylamino)carbonyl chloride;(N,N-Dimethylamino)carbonyl chloride;1-Chloro-N,N-dimethylformamide;Dimethylcarbamic acid chloride;Dimethylcarbamoyl chloride;Dimethylcarbamyl chloride;Dimethylchloroformamide;N,N-Dimethylcarbamic acid chloride;N,N-Dimethylcarbamidoyl chloride;N,N-Dimethylcarbamoyl chloride;N,N-Dimethylcarbamyl chloride;N,N-Dimethylchloroformamide;NSC 122671;N,N-dimethyl carbamyl chloride; |
| EINECS: | 201-208-6 |
| Density: | 1.146 g/cm3 |
| Melting Point: | -33 °C |
| Boiling Point: | 166.8 °C at 760 mmHg |
| Flash Point: | 68.3 °C |
| Solubility: | decomposes in water |
| Appearance: | colorless to yellow liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 45-22-23-36/37/38 |
| Safety: | 53-45-9 |
| Transport Information: | UN 2262 8/PG 2 |
| PSA: | 20.31000 |
| LogP: | 0.90680 |
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| Conditions | Yield |
|---|---|
| at 200℃; Temperature; | 96.2% |
| at 275℃; | |
| With benzene at 0℃; | |
| With toluene | |
| In 1,4-dioxane at 0 - 20℃; |
| Conditions | Yield |
|---|---|
| Stage #1: chloro(chlorosulfanyl)methanone; dimethyl amine In dichloromethane at 40℃; Inert atmosphere; Stage #2: With chlorine In dichloromethane at 20℃; | 88% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide for 0.0333333h; Neat (no solvent); | 88% |
| With sodium hydrogencarbonate In dichloromethane at -10℃; | 50.4% |
| With pyridine In dichloromethane at 0 - 5℃; |
| Conditions | Yield |
|---|---|
| Stage #1: Thiram With chlorine In dichloromethane at 24 - 26℃; for 6.33333h; Cooling with ice; Stage #2: With water; sodium hydrogencarbonate In dichloromethane Cooling with ice; | 86.2% |
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride In benzene at 50℃; for 6h; | A 83.2% B 3.1% |
| With sulfuryl dichloride In benzene at 60℃; for 4h; | A 83.2% B 4.8% |
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A
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methyl N,N-dimethylcarbamate
B
- 79-44-7
N,N-Dimethylcarbamoyl chloride
| Conditions | Yield |
|---|---|
| In tetrachloromethane at 20℃; for 600h; | A 63.3% B 70% |
| Conditions | Yield |
|---|---|
| With 5%-palladium/activated carbon at 55℃; under 750.075 Torr; for 2h; Reagent/catalyst; Temperature; | 56% |
| Conditions | Yield |
|---|---|
| With trichlorophosphate In acetonitrile for 3.5h; Heating; | 46.6% |
- 227945-00-8
diethyl 2-amino-6-[(hydroxycarbamoyl)-methyl]-azulene-1,3-dicarboxylate sodium
B
- 79-44-7
N,N-Dimethylcarbamoyl chloride
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide | A 17% B n/a |
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- Total:27 Page 1 of 1 1
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Standards and Recommendations
DFG MAK: Animal Carcinogen, Suspected Human Carcinogen
DOT Classification: 8; Label: Corrosive
Specification
The IUPAC name of this chemical is N,N-dimethylcarbamoyl chloride. With the CAS registry number 79-44-7, it is also named as Chloroformic acid dimethylamide. The product's categories are Pharmaceutical Intermediates; Protection & Derivatization Reagents (for Synthesis); Synthetic Organic Chemistry. It is a colorless to yellow liquid with a pungent odor. And it is soluble in ether, carbon disulfide, benzene and other organic solvents. Additionally, Dimethylcarbamoyl chloride reacts with water or moisture in the air to form hydrochloric acid and dimethylcarbamic acid. 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: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.23; (8)ACD/KOC (pH 7.4): 32.23; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0 ; (12)Index of Refraction: 1.436; (13)Molar Refractivity: 24.54 cm3; (14)Molar Volume: 93.8 cm3; (15)Polarizability: 9.73×10-24 cm3; (16)Surface Tension: 30.6 dyne/cm; (17)Enthalpy of Vaporization: 40.32 kJ/mol; (18)Vapour Pressure: 1.76 mmHg at 25°C; (19)Exact Mass: 107.013792; (20)MonoIsotopic Mass: 107.013792; (21)Topological Polar Surface Area: 20.3; (22)Heavy Atom Count: 6; (23)Complexity: 61.8.
Preparation of Dimethylcarbamoyl chloride: The formyl chlorination of dimethylamine and phosgene to get crude Dimethylchloroformamide. Then we can get the product by deacidification. Reaction equation: (CH3)2NH+COCl2→(CH3)2NCOCl + HCl
Uses of Dimethylcarbamoyl chloride: It is used in the production of medicine, pesticide, dyes, plastics, synthetic materials, and other fine organic chemical products, such as for the production of Neostigmine bromide and Neostigmine methyl sulfate. And it also can react with pyridin-3-ol to get dimethyl-carbamic acid-[3]pyridyl ester. This reaction needs reagent pyridine.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and irritating to eyes, respiratory system and skin. In addition, this chemical may cause cancer. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) Avoid exposure - obtain special instructions before use.
People can use the following data to convert to the molecule structure.
1. SMILES:ClC(=O)N(C)C
2. InChI:InChI=1/C3H6ClNO/c1-5(2)3(4)6/h1-2H3
3. InChIKey:YIIMEMSDCNDGTB-UHFFFAOYAG
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LCLo | inhalation | 1000mg/m3/10M (1000mg/m3) | National Defense Research Committee, Office of Scientific Research and Development, Progress Report.Vol. NDCrc-132, Pg. OCT1942, | |
| mouse | LD50 | intraperitoneal | 300mg/kg (300mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 24, Pg. 71, 1974. |
| rat | LC50 | inhalation | 180ppm/6H (180ppm) | Journal of Environmental Pathology and Toxicology. Vol. 4(1), Pg. 107, 1980. | |
| rat | LD50 | oral | 1gm/kg (1000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 24, Pg. 71, 1974. |