| Identification | More | [Name]
2,6-Difluoronitrobenzene | [CAS]
19064-24-5 | [Synonyms]
1,3-DIFLUORO-2-NITROBENZENE
2,6-DIFLUORONITROBENZENE
Benzene, 1,3-difluoro-2-nitro-(8CI,9CI)
2,6-Difluoronitrobenzene 98%
2,6-Difluoronitrobenzene98%
2,6-Difluoro-1-nitrobenzene | [EINECS(EC#)]
242-793-8 | [Molecular Formula]
C6H3F2NO2 | [MDL Number]
MFCD00192035 | [Molecular Weight]
159.09 | [MOL File]
19064-24-5.mol |
| Chemical Properties | Back Directory | [Melting point ]
0C | [Boiling point ]
91-92 °C/11 mmHg (lit.) | [density ]
1.503 g/mL at 25 °C(lit.)
| [refractive index ]
n20/D 1.494(lit.)
| [Fp ]
190 °F
| [storage temp. ]
Inert atmosphere,Room Temperature | [form ]
powder to lump to clear liquid | [color ]
Light yellow to Yellow to Green | [Water Solubility ]
Slightly soluble in water. | [InChI]
InChI=1S/C6H3F2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H | [InChIKey]
SSNCMIDZGFCTST-UHFFFAOYSA-N | [SMILES]
C1(F)=CC=CC(F)=C1[N+]([O-])=O | [CAS DataBase Reference]
19064-24-5(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S16:Keep away from sources of ignition-No smoking .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S37/39:Wear suitable gloves and eye/face protection . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HS Code ]
29049090 |
| Hazard Information | Back Directory | [Chemical Properties]
Light yellow to dark yellow solid | [General Description]
2,6-Difluoronitrobenzene is an organic building block. Molecular structure, conformation and potential to internal rotation of 2,6-difluoronitrobenzene been studied by gas-phase electron diffraction (GED), MP2 ab initio, and by B3LYP density functional calculations. | [Synthesis]
Step 1: A mixture of sodium perborate tetrahydrate (65 g, 422 mmol) in glacial acetic acid (250 mL) was stirred at 80 °C. 2,6-Difluoroaniline (11.0 g, 85 mmol) was dissolved in glacial acetic acid (50 mL) and slowly added to the above mixture. The reaction temperature was maintained between 80-90°C for 1 hour. The cooled reaction mixture was poured into water and extracted twice with ether. The organic layers were combined, washed with dilute sodium bicarbonate solution, dried over anhydrous magnesium sulfate and the solvent evaporated. The residue was purified by a Biotage fast chromatography system (FlasH90i, silica gel column, 10% THF/hexane as eluent) and the product was washed with hexane to give 2,6-difluoronitrobenzene (7.0 g, 52% yield). Mass spectrum (ESI) m/z 160 ([M + H]+). | [References]
[1] Patent: US2005/222148, 2005, A1. Location in patent: Page/Page column 58
[2] Patent: US2008/153873, 2008, A1. Location in patent: Page/Page column 20
[3] Journal of Organic Chemistry, 1992, vol. 57, # 21, p. 5577 - 5585
[4] European Journal of Organic Chemistry, 2006, # 5, p. 1109 - 1112
[5] Patent: US2006/9509, 2006, A1. Location in patent: Page/Page column 8 |
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