4-Chloro-3,5-dinitrobenzotrifluoride
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4-Chloro-3,5-dinitrobenzotrifluoride
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CAS No:
393-75-9
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Formula:
C7H2ClF3N2O4
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Chemical Name:
4-Chloro-3,5-dinitrobenzotrifluoride
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Synonyms:
Benzene,2-chloro-1,3-dinitro-5-(trifluoromethyl)-;Toluene,4-chloro-α,α,α-trifluoro-3,5-dinitro-;2-Chloro-1,3-dinitro-5-(trifluoromethyl)benzene;4-Chloro-3,5-dinitrobenzotrifluoride;2,6-Dinitro-4-(trifluoromethyl)chlorobenzene;3,5-Dinitro-4-chlorobenzotrifluoride;4-Chloro-3,5-dinitro-α,α,α-trifluorotoluene;4-(Trifluoromethyl)-2,6-dinitrochlorobenzene;1-Chloro-2,6-dinitro-4-(trifluoromethyl)benzene;4-Chloro-α,α,α-trifluoro-3,5-dinitrotoluene;1,3-Dinitro-2-chloro-5-(trifluoromethyl)benzene;Chloralin;NSC 88274;3,5-Dinitro-4-chlorotrifluoromethylbenzene
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CAS No:
Description
yellow crystalline powder
4-chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. (NTP, 1992)|DryPowder
4-chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. (NTP, 1992)
4-Chloro-3,5-dinitrobenzotrifluoride Basic Attributes
270.55
270.55
1220937
206-889-3
T97IUB50MN
88274
2811
DTXSID8024781
29049085
Characteristics
91.6
2.64
4-chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. (NTP, 1992)
1.7±0.1 g/cm3
57 °C
>250°C
126°C
1.533
Insoluble in water.
Store below +30°C.
Oral-Rat LD50: 930 mg/kg
Combustible; Fire site decomposes toxic nitrogen oxides; Fluoride and chloride fumes
No rapid reaction with air. No rapid reaction with water.
Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
A halogenated aromatic nitro compound. Aromatic nitro compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
Safety Information
II
6.1
UN 2811 6.1/PG 2
3
22-24-36/37/38
36/37-45-36-26
XS9065000
T,Xi
Warehouse low temperature, ventilated, dry
Irritant
Stable. Incompatible with strong oxidizing agents.
P280-P302 + P350-P310
H302-H310
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. For electric vehicles or equipment, ERG Guide 147 (lithium ion batteries) or ERG Guide 138 (sodium batteries) should also be consulted. (ERG, 2016)
This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992)
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. SPILL: Increase, in the downwind direction, as necessary, the isolation distance shown above. FIRE: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2016)
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store it in a freezer. (NTP, 1992)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. RECOMMENDED GLOVE MATERIALS: Permeation data indicate that Viton gloves may provide protection to contact with this compound. Viton over latex gloves is recommended. However, if this chemical makes direct contact with your gloves, or if a tear, hole or puncture develops, remove them at once. (NTP, 1992)
Drug Information
ACUTE/CHRONIC HAZARDS: Very toxic. Flammable. Irritant. Very hazardous decomposition. (NTP, 1992)
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
3,5-dinitro-4-chloro-alpha,alpha,alpha-trifluorotoluene
4-Chloro-3,5-dinitrobenzotrifluoride Use and Manufacturing
The preparation method is to nitrify chlorobenzotrifluoride, and then perform mononitrification and dinitrification respectively. Mononitrification: Use dinitrified waste acid to carry out mononitrification reaction. Under the conditions of stirring, cooling and reflux, p-chlorobenzotrifluoride is added dropwise to the nitration reactor, and the dropping rate is controlled to control the reaction temperature. When the reaction reaches the end point, the water droplets When the waste acid contains about 480% H2SO, the stirring is stopped, and the layer is allowed to stand for stratification. The waste acid is injected into the waste acid treatment device, and the mononitro compound is put into the storage tank for dinitrification. Dinitrification: mix fuming sulfuric acid and nitric acid into a mixed acid, put it into the nitrification reactor, add mononitro compound dropwise under stirring, the dropwise addition is completed, and the reaction is kept warm to the end. Stop stirring, stand for stratification, separate the waste acid, and the dinitro compound is the finished product after neutralization, washing, and removal of nitroso compounds.
Used as an intermediate in organic synthesis
Intermediates
Non-TSCA use
100,000 - 500,000 lb|(1977) No Data|(1978) PROBABLY GREATER THAN 2.27X10+6 GRAMS
ESSENTIALLY 100% AS A CHEM INT
Pesticide, fertilizer, and other agricultural chemical manufacturing|Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-: ACTIVE|3,5-DINITRO-4-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE (DNCTT) IS INTERMEDIATE IN SYNTHESIS OF THE HERBICIDE TRIFLURALIN.
Computed Properties
Molecular Weight:270.55
XLogP3:2.5
Hydrogen Bond Acceptor Count:7
Exact Mass:269.9655187
Monoisotopic Mass:269.9655187
Topological Polar Surface Area:91.6
Heavy Atom Count:17
Complexity:303
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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