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| CAS No.: | 327-92-4 |
|---|---|
| Name: | 1,5-Difluoro-2,4-dinitrobenzene |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C6H2F2N2O4 |
| Molecular Weight: | 204.09 |
| Synonyms: | 1,3-Difluoro-4,6-dinitrobenzene;1,5-Difluoro-2,4-dinitrobenzene;1,5-Difluoro-2,4-nitrobenzene;2,4-Difluoro-1,5-dinitrobenzene;2,4-Dinitro-1,5-difluorobenzene;2,6-Dinitro-3,5-difluorobenzene;4,6-Difluoro-1,3-dinitrobenzene;NSC 10246; |
| EINECS: | 206-324-0 |
| Density: | 1.679 g/cm3 |
| Melting Point: | 72-74 °C(lit.) |
| Boiling Point: | 306.8 °C at 760 mmHg |
| Flash Point: | 139.4 °C |
| Solubility: | insoluble in water |
| Appearance: | light yellow to light brown crystalline powder |
| Hazard Symbols: |
 T
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| Risk Codes: | 23/24/25-33-38 |
| Safety: | 28-36/37/39-45 |
| Transport Information: | UN 2811 6.1/PG 1 |
| PSA: | 91.64000 |
| LogP: | 2.82760 |
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Specification
The 1,5-Difluoro-2,4-dinitrobenzene, with its CAS registry number 327-92-4, is a kind of light yellow to light brown crystalline powder. And its product categories are including Aromatic Halides (substituted).
The physical properties of this chemical are as below: (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): 0.74; (5)ACD/BCF (pH 5.5): 2.14; (6)ACD/BCF (pH 7.4): 2.14; (7)ACD/KOC (pH 5.5): 59.98; (8)ACD/KOC (pH 7.4): 59.98; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 91.64; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 39.33 cm3; (15)Molar Volume: 121.5 cm3; (16)Polarizability: 15.59×10-24 cm3; (17)Surface Tension: 56 dyne/cm; (18)Density: 1.679 g/cm3; (19)Flash Point: 139.4 °C; (20)Enthalpy of Vaporization: 52.55 kJ/mol; (21)Boiling Point: 306.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00137 mmHg at 25°C; (23)Exact Mass: 203.998263; (24)MonoIsotopic Mass: 203.998263; (25)Topological Polar Surface Area: 91.6; (26)Heavy Atom Count: 14; (27)Complexity: 227.
Use of this chemical: 1,5-Difluoro-2,4-dinitrobenzene could react to produce 2,4-difluoro-5-nitroaniline. This reaction could happen in the presence of the reagent of Fe, AcOH, PdCl2 and the solvent of ethanol with its yield of 82%.
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When you are dealing with this kind of chemical, you should be cautious. This is toxic which may at low levels cause damage to health. And this is irritating to skin and may have danger of cumulative effects. If by inhalation, in contact with skin and if swallowed, it will be dangerous to our body. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). And then wash immediately with plenty of ... (to be specified by the manufacturer) after contact with skin.
Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=C(C(=CC(=C1[N+](=O)[O-])F)F)[N+](=O)[O-]
(2)InChI: InChI=1S/C6H2F2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H
(3)InChIKey: VILFTWLXLYIEMV-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | skin | > 1gm/kg (1000mg/kg) | National Technical Information Service. Vol. OTS0544575, | |
| mouse | LD50 | oral | 25mg/kg (25mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | National Technical Information Service. Vol. OTS0544575, |
| mouse | LDLo | intraperitoneal | 5mg/kg (5mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR | National Technical Information Service. Vol. OTS0544575, |
| rat | LD50 | intraperitoneal | 5mg/kg (5mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: DYSPNEA SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0544575, |
| rat | LD50 | oral | 50mg/kg (50mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0544575, |