2-FURFURYL ISOTHIOCYANATE

The Furan, 2-(isothiocyanatomethyl)-, with the CAS registry number of 4650-60-6, is also known as 2-Furylmethylisothiocyanate. Its EINECS registry number is 225-079-0. This chemical's molecular formula is C₆H₅NOS and molecular weight is 139.18. What's more, its IUPAC name is 2-(Isothiocyanatomethyl)furan. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should be avoided contact with light.

Physical properties about Furan, 2-(isothiocyanatomethyl)- are: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.53; (6)ACD/BCF (pH 7.4): 26.53; (7)ACD/KOC (pH 5.5): 363.67; (8)ACD/KOC (pH 7.4): 363.67; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 57.59 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 39.41 cm³; (15)Molar Volume: 120.2 cm³; (16)Surface Tension: 38.2 dyne/cm; (17)Density: 1.15 g/cm³; (18)Flash Point: 83.6 °C; (19)Enthalpy of Vaporization: 43.26 kJ/mol; (20)Boiling Point: 214.6 °C at 760 mmHg; (21)Vapour Pressure: 0.225 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-S-Methyl-1-phenyl-5-(2-furfuryl)isodithiobiuret by heating. The reaction needs solvent Benzene. The reaction time is 1 hour. The yield is about 68 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is toxic by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N\Cc1occc1
(2) InChI: InChI=1/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2
(3) InChIKey: ICXYINJACKJQQV-UHFFFAOYAK