Pentyl isothiocyanate

The Pentyl isothiocyanate, with the CAS registry number 629-12-9, is also known as Pentyl isothiocyanate. Its EINECS number is 211-075-6. This chemical's molecular formula is C₆H₁₁NS and molecular weight is 129.22. What's more, its systematic name is 1-isothiocyanatopentane. The product should be sealed and stored in containers with dry inert gas which are placed in cool and dry places. It should be protected from moisture, water, alcohol and strong oxidizers.

Physical properties of Pentyl isothiocyanate are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 125.51; (6)ACD/BCF (pH 7.4): 125.51; (7)ACD/KOC (pH 5.5): 1106.23; (8)ACD/KOC (pH 7.4): 1106.23; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 40.38 cm³; (15)Molar Volume: 141.2 cm³; (16)Polarizability: 16.01×10^-24cm³; (17)Surface Tension: 28.7 dyne/cm; (18)Density: 0.91 g/cm³; (19)Flash Point: 65.2 °C; (20)Enthalpy of Vaporization: 41.2 kJ/mol; (21)Boiling Point: 193.4 °C at 760 mmHg; (22)Vapour Pressure: 0.649 mmHg at 25°C.

Preparation of Pentyl isothiocyanate: this chemical can be prepared by thiourea, 1-nitro-hexane by heating. This reaction will need reagents 4-chlorophenyl isocyante, Et₃N and solvent benzene with the reaction time of 5 hours. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is flammable. It is harmful if swallowed. It is toxic by inhalation. It is irritating to eyes, respiratory system and skin. It may cause sensitisation by inhalation. 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: CCCCCN=C=S
(2)InChI: InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3
(3)InChIKey: SGHJUJBYMSVAJY-UHFFFAOYSA-N