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1,5-Difluoro-2,4-dinitrobenzene

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Name

1,5-Difluoro-2,4-dinitrobenzene

EINECS 206-324-0
CAS No. 327-92-4 Density 1.679 g/cm3
PSA 91.64000 LogP 2.82760
Solubility insoluble in water Melting Point 72-74 °C(lit.)
Formula C6H2F2N2O4 Boiling Point 306.8 °C at 760 mmHg
Molecular Weight 204.09 Flash Point 139.4 °C
Transport Information UN 2811 6.1/PG 1 Appearance light yellow to light brown crystalline powder
Safety 28-36/37/39-45 Risk Codes 23/24/25-33-38
Molecular Structure Molecular Structure of 327-92-4 (1,5-Difluoro-2,4-dinitrobenzene) Hazard Symbols ToxicT
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;

Article Data 12

1,5-Difluoro-2,4-dinitrobenzene 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%.

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,

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