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| CAS No.: | 59-82-5 |
|---|---|
| Name: | 5-NITRO-2-FURONITRILE |
| Molecular Structure: | |
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| Formula: | C5H2N2O3 |
| Molecular Weight: | 138.082 |
| Synonyms: | NSC 6451;5-Nitro-2-furonitrile;5-Nitro-2-furyl cyanide;5-Nitro-2-furancarbonitrile;2-Cyano-5-nitrofuran;2-Furonitrile,5-nitro- (6CI,7CI,8CI); |
| Density: | 1.46 g/cm3 |
| Melting Point: | 63-64 °C |
| Boiling Point: | 234.7 °C at 760 mmHg |
| Flash Point: | 95.7 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3276 |
| PSA: | 82.75000 |
| LogP: | 1.58268 |
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Specification
The 2-Furancarbonitrile, 5-nitro-, with the CAS registry number of 59-82-5, is also known as 5-Nitro-2-furonitrile. This chemical's molecular formula is C5H2N2O3 and molecular weight is 138.08. What's more, its IUPAC name is 5-Nitrofuran-2-carbonitrile.
Physical properties about 2-Furancarbonitrile, 5-nitro- are: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.58; (8)ACD/KOC (pH 7.4): 28.58; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 82.75 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 29.83 cm3; (15)Molar Volume: 94.3 cm3; (16)Surface Tension: 62.4 dyne/cm; (17)Density: 1.46 g/cm3; (18)Flash Point: 95.7 °C; (19)Enthalpy of Vaporization: 47.14 kJ/mol; (20)Boiling Point: 234.7 °C at 760 mmHg; (21)Vapour Pressure: 0.0522 mmHg at 25 °C.
Preparation: this chemical is prepared by 5-Nitrofurfural dimethylhydrazone. This reaction needs reagents Poly(bis-9, 10-anthracenyl)diselenide and aq. H2O2. Meanwhile, it needs solvent 2-Methyl-propan-2-ol. The reaction time is 18 hours with reaction temperature of 55 °C. The yield is about 70 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 5-(4-Methylphenoxy)-2-cyanofuran. This reaction needs solvent Dimethylsulfoxide. The reaction time is 5 hours with reaction temperature of 60-70 °C. The yield is about 59.1 %.
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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. In addition, this chemical may cause inflammation to the skin or other mucous membranes. 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: N#Cc1oc([N+](=O)[O-])cc1
(2) InChI: InChI=1/C5H2N2O3/c6-3-4-1-2-5(10-4)7(8)9/h1-2H
(3) InChIKey: DUJNJLFQOODDNJ-UHFFFAOYAZ