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| CAS No.: | 31909-58-7 |
|---|---|
| Name: | 2-Furoylacetonitrile |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C7H5NO2 |
| Molecular Weight: | 135.122 |
| Synonyms: | 2-Furanpropionitrile,b-oxo- (6CI,8CI);2-(2-Furanoyl)acetonitrile;3-(2-Furyl)-3-oxopropanenitrile;3-(Furan-2-yl)-3-oxopropanenitrile;3-Oxo-3-(2-furanyl)propanenitrile;3-Oxo-3-(furan-2-yl)propionitrile;b-Oxo-2-furanpropanenitrile; |
| Density: | 1.188 g/cm3 |
| Melting Point: | 81-85 °C(lit.) |
| Boiling Point: | 297.2 °C at 760 mmHg |
| Flash Point: | 133.6 °C |
| Appearance: | beige to light brown powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | 3276 |
| PSA: | 54.00000 |
| LogP: | 1.37598 |
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Specification
The CAS register number of 2-Furoylacetonitrile is 31909-58-7. It also can be called as 2-furanpropanenitrile, β-oxo- and the IUPAC name about this chemical is 3-(furan-2-yl)-3-oxopropanenitrile. The molecular formula about this chemical is C7H5NO2 and the molecular weight is 135.12. It belongs to the following product categories which include Building Blocks; Furans; Heterocyclic Building Blocks and so on.
Physical properties about 2-Furoylacetonitrile are: (1)ACD/LogP: -0.18; (2)ACD/LogD (pH 5.5): -0.19; (3)ACD/LogD (pH 7.4): -0.64; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.59; (7)ACD/KOC (pH 7.4): 6.57; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 54Å2; (11)Index of Refraction: 1.494; (12)Molar Refractivity: 33.12 cm3; (13)Molar Volume: 113.6 cm3; (14)Polarizability: 13.13x10-24cm3; (15)Surface Tension: 45.1 dyne/cm; (16)Flash Point: 133.6 °C; (17)Enthalpy of Vaporization: 53.71 kJ/mol; (18)Boiling Point: 297.2 °C at 760 mmHg; (19)Vapour Pressure: 0.00137 mmHg at 25°C.
Preparation: this chemical can be prepared by furan-2-carboxylic acid ethyl ester and acetonitrile. This reaction will need reagent diethyl ether, sodium.
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Uses of 2-Furoylacetonitrile: it can be used to produce 2-cyano-3-furan-2-yl-3-oxo-N-phenyl-thiopropionamide with isothiocyanatobenzene at ambient temperature. This reaction will need reagent NaH and solvent dimethylformamide with reaction time of 2 hours. The yield is about 66%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. 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: O=C(c1occc1)CC#N
(2)InChI: InChI=1/C7H5NO2/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
(3)InChIKey: RZNSHBXVTAHWPP-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H5NO2/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
(5)Std. InChIKey: RZNSHBXVTAHWPP-UHFFFAOYSA-N