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| CAS No.: | 364-74-9 |
|---|---|
| Name: | 2,5-Difluoronitrobenzene |
| Molecular Structure: | |
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| Formula: | C6H3F2NO2 |
| Molecular Weight: | 159.092 |
| Synonyms: | 1,4-Difluoro-2-nitrobenzene;2,5-Difluoro-1-nitrobenzene;2-Nitro-1,4-difluorobenzene;NSC 528657; |
| EINECS: | 206-663-4 |
| Density: | 1.45 g/cm3 |
| Melting Point: | -11.7 °C(lit.) |
| Boiling Point: | 206.5 °C at 760 mmHg |
| Flash Point: | 90 °C |
| Solubility: | insoluble in water |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 2810 |
| PSA: | 45.82000 |
| LogP: | 2.39620 |
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Specification
The CAS register number of 2,5-Difluoronitrobenzene is 364-74-9. It also can be called as Benzene, 1,4-difluoro-2-nitro- and the systematic name about this chemical is 1,4-difluoro-2-nitrobenzene. The molecular formula about this chemical is C6H3F2NO2 and the molecular weight is 159.09. It belongs to the following product categories, such as Halide; Anilines, Aromatic Amines and Nitro Compounds; Miscellaneous and so on. This chemcial can be used as medicine, pesticide, liquid crystal intermediates.
Physical properties about 2,5-Difluoronitrobenzene are: (1)ACD/LogP: 1.71; (2)ACD/LogD (pH 5.5): 1.71; (3)ACD/LogD (pH 7.4): 1.71; (4)ACD/BCF (pH 5.5): 11.73; (5)ACD/BCF (pH 7.4): 11.73; (6)ACD/KOC (pH 5.5): 202.72; (7)ACD/KOC (pH 7.4): 202.72; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 45.82Å2; (11)Index of Refraction: 1.509; (12)Molar Refractivity: 32.78 cm3; (13)Molar Volume: 109.6 cm3; (14)Polarizability: 12.99x10-24cm3; (15)Surface Tension: 40.6 dyne/cm; (16)Enthalpy of Vaporization: 42.47 kJ/mol; (17)Boiling Point: 206.5 °C at 760 mmHg; (18)Vapour Pressure: 0.34 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-chloro-2,4-dinitro-benzene, this reaction also can produce 1,2-difluoro-4-nitro-benzene. This reaction will need reagentKF, PPh4Br, Phthaloyldichloride and solvent tetrahydrothiophene 1,1-dioxide, toluene. The reaction time is 6 hour(s) with reaction temperature of 190 ℃. The yield is about 46%.
Uses of 2,5-Difluoronitrobenzene: it can be used to produce N-Cyclohexyl-4-fluor-2-nitroanilin with cyclohexylamine. The yield is about 98%.
When you are using this chemical, please be cautious about it as the following:
This chemical 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=[N+]([O-])c1cc(F)ccc1F
(2)InChI: InChI=1/C6H3F2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
(3)InChIKey: XNJAYQHWXYJBBD-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C6H3F2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
(5)Std. InChIKey: XNJAYQHWXYJBBD-UHFFFAOYSA-N