2-CHLOROETHYL ISOTHIOCYANATE

This chemical is called 2-Chloroethyl isothiocyanate, and its systematic name is 1-chloro-2-isothiocyanatoethane. With the molecular formula of C₃H₄ClNS, its product categories are Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. The CAS registry number of this chemical is 6099-88-3. Additionally, it should be sealed in the cool and dry place.

Other characteristics of the 2-Chloroethyl isothiocyanate can be summarised as followings: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 8.68; (6)ACD/BCF (pH 7.4): 8.68; (7)ACD/KOC (pH 5.5): 163.43; (8)ACD/KOC (pH 7.4): 163.43; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 31.34 cm³; (15)Molar Volume: 102.8 cm³; (16)Polarizability: 12.42×10^-24cm³; (17)Surface Tension: 33.5 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 70.2 °C; (20)Enthalpy of Vaporization: 41.12 kJ/mol; (21)Boiling Point: 192.5 °C at 760 mmHg; (22)Vapour Pressure: 0.679 mmHg at 25°C.

Uses of this chemical: The 2-Chloroethyl isothiocyanate could react with 2-amino-benzamide, and obtain the 2,3-dihydro-thiazolo[2,3-b]quinazolin-5-one. This reaction needs the reagent of acetonitrile. The yield is 77 %. In addition, this reaction should be taken for 48 hours. The other condition is heating.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. For it's flammable, keep it away from the sources of ignition.

You can still convert the following datas into molecular structure:
1.SMILES: ClCC/N=C=S
2.InChI: InChI=1/C3H4ClNS/c4-1-2-5-3-6/h1-2H2
3.InChIKey: ZUWFBQUHBOUPFK-UHFFFAOYAE