3-CHLOROPROPYL ISOTHIOCYANATE

The Propane,1-chloro-3-isothiocyanato-, with the CAS registry number 2799-72-6, is also known as 3-Chloropropyl isothiocyanate. This chemical's molecular formula is C₄H₆ClNS and formula weight is 135.62. What's more, its IUPAC name is 1-chloro-3-isothiocyanatopropane.

Physical properties of Propane,1-chloro-3-isothiocyanato- are: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/BCF (pH 5.5): 17.12; (5)ACD/KOC (pH 5.5): 265.82; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 44.45 Å²; (10)Index of Refraction: 1.515; (11)Molar Refractivity: 35.95 cm³; (12)Molar Volume: 119.1 cm³; (13)Surface Tension: 33.2 dyne/cm; (14)Density: 1.13 g/cm³; (15)Flash Point: 83.2 °C; (16)Enthalpy of Vaporization: 43.19 kJ/mol; (17)Boiling Point: 213.9 °C at 760 mmHg; (18)Vapour Pressure: 0.234 mmHg at 25°C.

Uses of Propane,1-chloro-3-isothiocyanato-: it can be used to produce 1-iodo-3-isothiocyanatopropane by heating. It will need reagent sodium iodide and solvent acetone with the reaction time of 24 hours. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(CN=C=S)CCl
(2)InChI: InChI=1S/C4H6ClNS/c5-2-1-3-6-4-7/h1-3H2
(3)InChIKey: ZGFOBQSQLJDLKV-UHFFFAOYSA-N