5-Nitrobenzotrifluoride
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5-Nitrobenzotrifluoride
structure -
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CAS No:
98-46-4
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Formula:
C7H4F3NO2
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Chemical Name:
5-Nitrobenzotrifluoride
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Synonyms:
Benzene,1-nitro-3-(trifluoromethyl)-;Toluene,α,α,α-trifluoro-m-nitro-;1-Nitro-3-(trifluoromethyl)benzene;m-(Trifluoromethyl)nitrobenzene;α,α,α-Trifluoro-m-nitrotoluene;m-Nitrobenzotrifluoride;3-(Trifluoromethyl)nitrobenzene;3-Nitrobenzotrifluoride;m-Nitro-α,α,α-trifluorotoluene;3-(Trifluoromethyl)-1-nitrobenzene;3-Nitro-1-(trifluoromethyl)benzene;α,α,α-Trifluoro-3-nitrotoluene;5-Nitrobenzotrifluoride;NSC 10313
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CAS No:
Description
Clear yellow liquid
3-nitro-alpha,alpha,alpha-trifluorotoluene is a pale oily liquid. Insoluble in water. (NTP, 1992)
3-nitro-alpha,alpha,alpha-trifluorotoluene is a pale oily liquid. Insoluble in water. (NTP, 1992)
5-Nitrobenzotrifluoride Basic Attributes
191.11
191.11
2051362
202-670-1
GU6L7C6HW3
10313
2306
DTXSID9025794
PALE STRAW, THIN OILY LIQ
29049090
Characteristics
45.8
2.62
3-nitro-alpha,alpha,alpha-trifluorotoluene is a pale oily liquid. Insoluble in water. (NTP, 1992)
1.437 g/cm3 @ Temp: 15.5 °C
-2.4 °C
203 °C
190 °F
1.473
H2O: 0.4 g/L (20 ºC);SOL IN ORGANIC SOLVENTS;
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
0.26 mmHg
6.59 (AIR= 1)
Oral-rat LD50: 610 mg/kg; Oral-Mouse LD50: 520 mg/kg
Flammable; decomposes toxic fluoride and nitrogen oxide gas upon heating
AROMATIC ODOR
DISTILLATION RANGE 200.5-208.5 °C; WT/GAL 11.98 LB @ 15.5 °C
Insoluble in 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 2306 6.1/PG 2
2
22-26-36/37/38-52/53-21/22
26-28-36/37-45-61-36/37/39-28A
XT3500000
T+,T,Xi
Treasury is ventilated at low temperature and dry; stored and transported separately from oxidants and food
Highly Toxic/Irritant
Stable under normal temperatures and pressures.
P260-P284-P305 + P351 + P338-P310
H302-H315-H319-H330-H335
This compound is combustible. (NTP, 1992)|Reactive - 1st degree
|Danger|H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P284, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P320, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 80 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Fires involving this compound can be controlled using drychemicals, carbon dioxid or Halon. (NTP, 1992)
Excerpt from ERG Guide 152 [Substances - Toxic (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: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves. RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Health: Highly toxic, may be fatal if inhaled, swallowed or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/|/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/|/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . 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. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/|/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/|For more DOT Emergency Guidelines (Complete) data for M-(TRIFLUOROMETHYL)NITROBENZENE (8 total), please visit the HSDB record page.
Drug Information
ACUTE/CHRONIC HAZARDS: Toxic, also emits highly toxic fumes of NOx and fluorides when heated to 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. IMMEDIATELY call a hospital or poison control center even if no symptoms (such as redness or irritation) develop. IMMEDIATELY transport the victim to a hospital for treatment after washing the affected areas. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. IMMEDIATELY call a physician and be prepared to transport the victim to a hospital even if no symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop. 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: 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. Generally, the induction of vomiting is NOT recommended outside of a physician's care due to the risk of aspirating the chemical into the victim's lungs. However, if the victim is conscious and not convulsing and if medical help is not readily available, consider the risk of inducing vomiting because of the high toxicity of the chemical ingested. Ipecac syrup or salt water may be used in such an emergency. IMMEDIATELY transport the victim to a hospital. 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)
5-Nitrobenzotrifluoride Use and Manufacturing
The preparation method is to add concentrated sulfuric acid and concentrated nitric acid into the reaction flask, start stirring, add benzotrifluoride dropwise, and control the reaction temperature at about 50℃. After the dropwise addition, continue to stir and react for 2 hours, and then stand for stratification. The waste acid is removed, and the organic phase is washed with water, alkali and water to pH=7~8. The crude product contains 91% meta-body, 6.8% ortho-body and 2.0% para-site. The crude product is fractionated to obtain 3 -Trifluoromethylnitrobenzene.
Used as medicine, pesticide, dye intermediate
(1977) No Data|(1979) No Data
ESSENTIALLY 100% AS A CHEMICAL INTERMEDIATE
Benzene, 1-nitro-3-(trifluoromethyl)-: INACTIVE
Fire Hazards -> Reactive - 1st degree
Computed Properties
Molecular Weight:191.11
XLogP3:2.6
Hydrogen Bond Acceptor Count:5
Exact Mass:191.01941286
Monoisotopic Mass:191.01941286
Topological Polar Surface Area:45.8
Heavy Atom Count:13
Complexity:199
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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