Name: ALPHA-OXO-2-FURANACETONITRILE
SKU: 6047-91-2

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Basic Information

Molecular Structure:
CAS No.:	6047-91-2
Name:	ALPHA-OXO-2-FURANACETONITRILE
Article Data:	14

Formula:	C₆H₃NO₂
Molecular Weight:	121.095
Synonyms:	2-Furoyl cyanide;2-Furyl(oxo)acetonitrile;α-Oxo-furan-2-acetonitrile;
EINECS:	227-944-8
Density:	1.246 g/cm³
Melting Point:	19-87℃
Boiling Point:	175.8 °C at 760 mmHg
Flash Point:	60.1 °C
Hazard Symbols:	R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.;
Risk Codes:	Xn:Harmful; "> Xn:Harmful;
PSA:	54.00000
LogP:	0.98588

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Specification

The 2-Furanacetonitrile, α-oxo-, with the CAS registry number 6047-91-2, is also known as α-Oxo-furan-2-acetonitrile. Its EINECS number is 227-944-8. This chemical's molecular formula is C₆H₃NO₂ and molecular weight is 121.09. What's more, its IUPAC name is Furan-2-carbonyl cyanide.

Physical properties of 2-Furanacetonitrile, α-oxo- are: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/LogD (pH 7.4): 0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.64; (8)ACD/KOC (pH 7.4): 30.64; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54 Å²; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 28.49 cm³; (15)Molar Volume: 97.1 cm³; (16)Polarizability: 11.29×10^-24 cm³; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.246 g/cm³; (19)Flash Point: 60.1 °C; (20)Enthalpy of Vaporization: 41.21 kJ/mol; (21)Boiling Point: 175.8 °C at 760 mmHg; (22)Vapour Pressure: 1.13 mmHg at 25 °C.

Preparation: this chemical can be prepared by furan-2-carbonyl chloride and hydrocyanic acid; potassium salt at the temperature of 80 °C. This reaction will need solvents acetonitrile and H₂O with the reaction time of 90 min. The yield is about 78%.

2-Furanacetonitrile, α-oxo- can be prepared by furan-2-carbonyl chloride and hydrocyanic acid; potassium salt at the temperature of 80 °C.

Uses of 2-Furanacetonitrile, α-oxo-: it can be used to produce furan-2-carbonitrile at the temperature of 120 °C. It will need reagent Pd(PPh₃)₄ with the reaction time of 12 hours. The yield is about 98%.

2-Furanacetonitrile, α-oxo- can be used to produce furan-2-carbonitrile at the temperature of 120 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=COC(=C1)C(=O)C#N
(2)InChI: InChI=1S/C6H3NO2/c7-4-5(8)6-2-1-3-9-6/h1-3H
(3)InChIKey: BITJKGFKDMCINV-UHFFFAOYSA-N