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Furancarbonyl isothiocyanate

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  • Name Furancarbonyl isothiocyanate
  • EINECSN/A
  • CAS No. 80440-95-5
  • Density1.3 g/cm3
  • PSA74.66000
  • LogP1.52260
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC6H3NO2S
  • Boiling Point225.1 °C at 760 mmHg
  • Molecular Weight153.15852
  • Flash Point90 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 80440-95-5 (2-FUROYL ISOTHIOCYANATE)
  • Hazard SymbolsN/A
  • SynonymsN/A

Furancarbonyl isothiocyanate Specification

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%.

Furancarbonyl isothiocyanate can be prepared by furan-2-carbonyl chloride and thiocyanic acid; potassium salt

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%.

Furancarbonyl isothiocyanate can be used to produce 4-(furan-2-carbonyl)-1-isonicotinoyl thiosemicarbazide with isonicotinic acid hydrazide

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

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