Octyl isothiocyanate

The Octyl isothiocyanate, with the CAS registry number 4430-45-9, is also known as Octyl isothiocyanate, 99%. Its EINECS registry number is 224-625-5. This chemical's molecular formula is C₉H₁₇NS and molecular weight is 171.3. Its systematic name is called 1-isothiocyanatooctane. This chemical is clear yellow liquid. The product should be sealed and stored in dry and well-ventilated place.

Physical properties of Octyl isothiocyanate: (1)ACD/LogP: 4.66; (2)ACD/LogD (pH 5.5): 4.66; (3)ACD/LogD (pH 7.4): 4.66; (4)ACD/BCF (pH 5.5): 2042.48; (5)ACD/BCF (pH 7.4): 2042.48; (6)ACD/KOC (pH 5.5): 8147.17; (7)ACD/KOC (pH 7.4): 8147.17; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 7; (10)Index of Refraction: 1.483; (11)Molar Refractivity: 54.21 cm³; (12)Molar Volume: 189.8 cm³; (13)Surface Tension: 29.6 dyne/cm; (14)Density: 0.9 g/cm³; (15)Flash Point: 101.5 °C; (16)Enthalpy of Vaporization: 46.29 kJ/mol; (17)Boiling Point: 245.4 °C at 760 mmHg; (18)Vapour Pressure: 0.0451 mmHg at 25°C.

Uses of Octyl isothiocyanate: it can be used to produce 1-(6-methyl-quinolin-2-yl)-3-octyl-thiourea at temperature of 150 °C. The yield is about 77%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful 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.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/CCCCCCCC
(2)InChI: InChI=1/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
(3)InChIKey: YEZHGQZHWKJPCM-UHFFFAOYAN