Diethylcarbamyl chloride (88-10-8)

The IUPAC name of this chemical is N,N-diethylcarbamoyl chloride. With the CAS registry number 88-10-8, it is also named as Diethylchloroformamide. 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 NO_x. Additionally, this chemical 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): 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.

Preparation of Diethylcarbamoyl chloride: The formyl chlorination of ethylenediamine and phosgene to get crude diethylcarbamic chloride. Then we can get the product by deacidification.

Uses of Diethylcarbamoyl chloride: It 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 %.

When you are using this chemical, please be cautious about it as the following:
It 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.

People can use the following data to convert to the molecule structure. 
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

The following are the toxicity data which has been tested.

Reported in EPA TSCA Inventory.