Hexyl Isothiocyanate

The Hexyl Isothiocyanate, with the CAS registry number 4404-45-9, is also known as Isothiocyanic acid, hexyl ester. Its EINECS registry number is 224-549-2. This chemical's molecular formula is C₇H₁₃NS and molecular weight is 143.24982. Its IUPAC name is called 1-isothiocyanatohexane. The product should be sealed and stored in dry and well-ventilated place.

Physical properties of Hexyl Isothiocyanate: (1)ACD/LogP: 3.60; (2)ACD/LogD (pH 5.5): 3.6; (3)ACD/LogD (pH 7.4): 3.6; (4)ACD/BCF (pH 5.5): 318.06; (5)ACD/BCF (pH 7.4): 318.06; (6)ACD/KOC (pH 5.5): 2152.28; (7)ACD/KOC (pH 7.4): 2152.28; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.483; (11)Molar Refractivity: 44.99 cm³; (12)Molar Volume: 157.4 cm³; (13)Surface Tension: 29 dyne/cm; (14)Density: 0.9 g/cm³; (15)Flash Point: 78 °C; (16)Enthalpy of Vaporization: 42.98 kJ/mol; (17)Boiling Point: 211.7 °C at 760 mmHg; (18)Vapour Pressure: 0.261 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-bromo-hexane and thiocyanic acid; sodium salt. This reaction will need reagent tris(3,6-dioxaheptyl)amine and solvent chlorobenzene. The reaction time is 15 min with reaction temperature of 100 °C. The yield is about 98%.

Uses of Hexyl Isothiocyanate: it can be used to produce 1,3-dihexyl-thiourea by heating. This reaction will need solvent tetrahydrofuran with reaction time of 3 hours. The yield is about 94%.

When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels may cause damage to health. It is toxic by inhalation, in contact with skin and if swallowed. In addition, 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. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCN=C=S
(2)InChI: InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
(3)InChIKey: WXYAXKKXIGHXDS-UHFFFAOYSA-N