Carbonochloridothioicacid, S-ethyl ester (2941-64-2)

The Ethyl chlorothioformate, with the CAS registry number 2941-64-2 and EINECS registry number 220-928-1, has the systematic name of S-ethyl carbonochloridothioate. It is a kind of clear yellow or grey-greenish to purple liquid, and belongs to the product category of Pharmaceutical Intermediates. And the molecular formula of the chemical is C₃H₅ClOS.

The characteristics of Ethyl chlorothioformate are as followings: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 20.21; (6)ACD/BCF (pH 7.4): 20.21; (7)ACD/KOC (pH 5.5): 299.33; (8)ACD/KOC (pH 7.4): 299.33; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 28.82 cm³; (15)Molar Volume: 100.5 cm³; (16)Polarizability: 11.42×10^-24cm³; (17)Surface Tension: 35.6 dyne/cm; (18)Density: 1.239 g/cm³; (19)Flash Point: 30.6 °C; (20)Enthalpy of Vaporization: 36.96 kJ/mol; (21)Boiling Point: 132 °C at 760 mmHg; (22)Vapour Pressure: 9.04 mmHg at 25°C.

Uses of Ethyl chlorothioformate: It can react with 5-fluoro-1H-pyrimidine-2,4-dione to produce 1-(ethylthio)carbonyl-5-fluorouracil. This reaction will need reagent triethylamine, and the menstruum pyridine. And the yield is about 40%.   

You should be cautious while dealing with this chemical. It is a kind of flammable chemical which is very toxic by inhalation, and may also cause burns. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Avoid contact with eyes; Wear suitable protective clothing, gloves and eye/face protection; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(=O)SCC
(2)InChI: InChI=1/C3H5ClOS/c1-2-6-3(4)5/h2H2,1H3
(3)InChIKey: QCMHWZUFWLOOGI-UHFFFAOYAP

The toxicity data is as follows: