2-FUROYL ISOTHIOCYANATE

The Furancarbonyl isothiocyanate, with the CAS registry number 80440-95-5, is also known as 2-Furoyl isothiocyanate. This chemical's molecular formula is C₆H₃NO₂S and molecular weight is 153.15852. Its IUPAC name is called furan-2-carbonyl isothiocyanate.

Physical properties of Furancarbonyl isothiocyanate: (1)ACD/LogP: 1.96; (2)ACD/LogD (pH 5.5): 1.96; (3)ACD/LogD (pH 7.4): 1.96; (4)ACD/BCF (pH 5.5): 18.26; (5)ACD/BCF (pH 7.4): 18.26; (6)ACD/KOC (pH 5.5): 278.31; (7)ACD/KOC (pH 7.4): 278.31; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.6; (11)Molar Refractivity: 40.26 cm³; (12)Molar Volume: 117.6 cm³; (13)Surface Tension: 44.9 dyne/cm; (14)Density: 1.3 g/cm³; (15)Flash Point: 90 °C; (16)Enthalpy of Vaporization: 46.16 kJ/mol; (17)Boiling Point: 225.1 °C at 760 mmHg; (18)Vapour Pressure: 0.0879 mmHg at 25°C.

Preparation of Furancarbonyl isothiocyanate: this chemical can be prepared by furan-2-carbonyl chloride and thiocyanic acid; potassium salt. This reaction will need reagent tetrabutylammonium bromide and solvents benzene, H₂O. The reaction time is 2 hours at ambient temperature. The yield is about 78%.

Uses of Furancarbonyl isothiocyanate: it can be used to produce 4-(furan-2-carbonyl)-1-isonicotinoyl thiosemicarbazide at ambient temperature. This reaction will need solvent tetrahydrofuran. The yield is about 65%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=COC(=C1)C(=O)N=C=S
(2)InChI: InChI=1S/C6H3NO2S/c8-6(7-4-10)5-2-1-3-9-5/h1-3H
(3)InChIKey: ILQPDHJLKUOZTC-UHFFFAOYSA-N