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98-46-4

Basic Information
CAS No.: 98-46-4
Name: 3-Nitrobenzotrifluoride
Molecular Structure:
Molecular Structure of 98-46-4 (3-Nitrobenzotrifluoride)
Formula: C7H4F3NO2
Molecular Weight: 191.12
Synonyms: m-Nitrotrifluorotoluene;Toluene, alpha,alpha,alpha-trifluoro-m-nitro-;USAF MA-5;1-Nitro-3-(trifluoromethyl)benzene;Toluene, 3-nitro-alpha,alpha,alpha-trifluoro-;m-(Trifluoromethyl)nitrobenzene;1,3-Nitrobenzotrifluoride;m-Nitrotrifluortoluol;3-Trifluoromethylnitrobenzene;Benzene, 1-nitro-3-(trifluoromethyl)-;alpha,alpha,alpha-Trifluoro-3-nitrotoluene;alpha,alpha,alpha-Trifluoro-m-nitrotoluene;Benzene, 1-nitro-3- (trifluoromethyl)-;3-(Trifluoromethyl)nitrobenzene;Toluene, alpha,alpha,alpha-trifluoro-m-nitro- (8CI);3-Nitro-a,a,a-trifluorotoluene;Toluene, 3-nitro-.alpha., .alpha.,.alpha.-trifluoro-;α,α,α-trifluoro-3-nitrotoluene;m-nitrobenzotrifluoride;
EINECS: 202-670-1
Density: 1.417 g/cm3
Melting Point: -5 °C
Boiling Point: 202.8 °C at 760 mmHg
Flash Point: 87.8 °C
Solubility: water: 0.4 g/L (20 °C)
Appearance: Clear yellow liquid
Hazard Symbols: ToxicT,VeryT+,IrritantXi
Risk Codes: 22-26-36/37/38-52/53-21/22
Safety: 26-28-36/37-45-61-36/37/39
Transport Information: UN 2306 6.1/PG 2
PSA: 45.82000
LogP: 3.13680
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  • 3-nitrobenzotrifluoride

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    3-nitrobenzotrifluoride

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    3-Nitrobenzotrifluoride

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    CAS:98-46-4 EINECS:202-670-1 MW:191.11 MF:C7H4F3NO2 Melting point:-5 °C Boiling point:200-205 °C(lit.) Appearance:colorless liquid Package:200kg/Steel drum Transportation:by sea Port:Shanghai

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  • 3-Nitrobenzotrifluoride

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    3-Nitrobenzotrifluoride

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Reported in EPA TSCA Inventory.

Specification

The 3-Nitrobenzotrifluoride is a halogenated aromatic nitro compound with the formula C7H4F3NO2. The IUPAC name of this chemical is 1-nitro-3-(trifluoromethyl)benzene. With the CAS registry number 98-46-4, it is also named as m-(Trifluoromethyl)nitrobenzene. The product's categorie is aromatic hydrocarbons (substituted) & derivatives. It is clear yellow liquid which is soluble in alcohol, ether, benzene, toluene and other solvents. And this chemical is combustible and toxic. When heated to decomposition it emits very toxic fumes of F- and NOx. In addition, 3-Nitrobenzotrifluoride is used for organic synthesis. In Medicine, it is used for the synthesis of benzyl fluoride and other thiazide. Furthermore, it should be stored in a cool, dry, well-ventilated area away from incompatible substances.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 57.71; (6)ACD/BCF (pH 7.4): 57.71; (7)ACD/KOC (pH 5.5): 634.3; (8)ACD/KOC (pH 7.4): 634.3; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.472; (13)Molar Refractivity: 37.77 cm3; (14)Molar Volume: 134.7 cm3; (15)Polarizability: 14.97×10-24 cm3; (16)Surface Tension: 31.7 dyne/cm; (17)Enthalpy of Vaporization: 42.11 kJ/mol; (18)Vapour Pressure: 0.409 mmHg at 25°C; (19)Exact Mass: 191.019413; (20)MonoIsotopic Mass: 191.019413; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 13; (23)Complexity: 199.

Preparation of 3-Nitrobenzotrifluoride: It is obtained by nitration of benzotrifluoride. Added the concentrated sulfuric acid into the reaction pot, and then fuming sulfuric acid concentrated nitric acid are added under stirring and cooling, heating to 40 °C, dropping trichlorotoluene, and controliing temperature at 40-45 °C. Finished, reacting at 50-55 °C for 3h, cooling to room temperature, put it aside and remove the down acid. Added 5 times volume ice water to the upper layer and let stand for stratification, washing the separation of the nitro compounds with 2% sodium carbonate solution and water, then we can get the product. The yield is closed to 93%.

When you are using this chemical, please be cautious about it as the following:
It is harmful in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. Inaddition, it is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 

People can use the following data to convert to the molecule structure. 
1. SMILES: FC(F)(F)c1cccc([N+]([O-])=O)c1;
2. InChI: InChI=1/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo subcutaneous 573mg/kg (573mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 130, Pg. 250, 1928.
mouse LC50 inhalation 880mg/m3/2H (880mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 92, 1982.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 520mg/kg (520mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 131, 1968.
rat LC50 inhalation 870mg/m3 (870mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 92, 1982.
rat LD50 oral 610mg/kg (610mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 131, 1968.