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CAS No.: | 121-17-5 |
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Name: | 4-Chloro-3-nitrobenzotrifluoride |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C7H3ClF3NO2 |
Molecular Weight: | 225.555 |
Synonyms: | Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-;4-Chloro-3-nitrobenzylidyne fluoride;4-Chloro-3-Dinitrobenzotrifluoride;2-Chloro-5-trifluoromethylnitrobenzene;Benzotrifluoride, 4-chloro-3-nitro-;3-Nitro-4-chlorobenzotrifluoride;Toluene, 4-chloro-3-nitro-alpha,alpha,alpha-trifluoro-;4-Chloro-3-nitro-alpha,alpha,alpha-trifluorotoluene;4-Chloro-3-nitro-1-(trifluoromethyl)benzene;2-Chloro-5-(trifluoromethyl)nitrobenzene;Benzene, 1-chloro-2-nitro-4- (trifluoromethyl)-;4-chloro-3-nitro trifluorotoluene;4-chloro-α,α,α-trifluoro-3-nitrotoluene;1-Chloro-2-nitro-4-(trifluorometh...; |
EINECS: | 204-451-6 |
Density: | 1.511 g/cm3 |
Melting Point: | -2 °C |
Boiling Point: | 225.297 °C at 760 mmHg |
Flash Point: | 101.667 °C |
Solubility: | insoluble in water |
Appearance: | clear yellow liquid |
Hazard Symbols: | Xn,T,Xi |
Risk Codes: | 22-36/37/38-20/21/22 |
Safety: | 26-36-37/39 |
Transport Information: | UN 2307 6.1/PG 2 |
PSA: | 45.82000 |
LogP: | 3.79020 |
Conditions | Yield |
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With ammonium nitrate; 3-(N,N-dimethyldodecylammonium)propanesulfonic acid hydrogen sulphate at 70℃; for 9h; Temperature; | 85% |
With sulfuric acid; nitric acid | 73.2% |
With sulfuric acid; nitric acid |
Conditions | Yield |
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Stage #1: 4-Chloro-3-nitroaniline With hydrogenchloride In water at 0℃; for 0.0833333h; Inert atmosphere; Schlenk technique; Stage #2: With tert.-butylnitrite at 0℃; for 0.25h; Inert atmosphere; Schlenk technique; Stage #3: trifluoromethylsilver at -78 - 20℃; for 4h; Inert atmosphere; Schlenk technique; | 81% |
Stage #1: 4-Chloro-3-nitroaniline With hydrogenchloride In water at 0℃; for 0.0833333h; Sandmeyer Reaction; Schlenk technique; Stage #2: With tert.-butylnitrite In water at -196 - 20℃; Sandmeyer Reaction; Schlenk technique; Inert atmosphere; Stage #3: trifluoromethylsilver In water at -78 - 20℃; for 5h; Sandmeyer Reaction; Schlenk technique; Inert atmosphere; | 81% |
Conditions | Yield |
---|---|
With copper(l) iodide; oxygen; copper(l) chloride In dimethyl sulfoxide at 160℃; under 760.051 Torr; for 30h; Schlenk technique; Sealed tube; | 44% |
With 2.9-dimethyl-1,10-phenanthroline; oxygen; copper (I) acetate; silver sulfate; sodium chloride In dimethyl sulfoxide at 160℃; for 24h; Schlenk technique; | 20% |
With 2.9-dimethyl-1,10-phenanthroline; oxygen; copper diacetate; silver sulfate; sodium chloride In dimethyl sulfoxide at 160℃; under 760.051 Torr; for 20h; Schlenk technique; | 16% |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: hydrogen fluoride / 110 °C / 7355.08 - 10297.1 Torr 2: Nitrierung View Scheme |
piperazine
2-chloro-3-nitro-5-trifluoromethylbenzene
1,4-Bis(1'-nitro-3'-(trifluoromethyl)-6'-phenyl)piperazine
Conditions | Yield |
---|---|
With triethylamine In tetrahydrofuran at 100℃; under 6000480 Torr; for 120h; | 100% |
piperidine
2-chloro-3-nitro-5-trifluoromethylbenzene
1-(2-nitro-4-(trifluoromethyl)phenyl)piperidine
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 0℃; for 0.666667h; Product distribution / selectivity; | 100% |
With N,N,N',N'-tetramethyl-1,8-diaminonaphthalene In various solvent(s) at 26.84℃; Kinetics; Further Variations:; Reagents; | |
In acetonitrile at 25℃; Kinetics; Further Variations:; amine concentration; |
2-chloro-3-nitro-5-trifluoromethylbenzene
Conditions | Yield |
---|---|
With potassium cyanocarbonimidodithioate In N,N-dimethyl-formamide at 80 - 90℃; for 24h; | 99% |
With selenium; sodium thiosulfate In dimethyl sulfoxide | 50% |
With sodium disulfide In ethanol |
2-chloro-3-nitro-5-trifluoromethylbenzene
N-<2-chloro-5-(trifluoromethyl)phenyl>hydroxylamine
Conditions | Yield |
---|---|
With 5% rhodium-on-charcoal; hydrazine hydrate In tetrahydrofuran at 0℃; for 1.5h; Inert atmosphere; | 99% |
With 5% rhodium-on-charcoal; hydrazine hydrate In tetrahydrofuran at 0℃; Inert atmosphere; | 99% |
With ammonium chloride; zinc In ethanol; water for 0.5h; Heating; | 90% |
With sodium hypophosphite; palladium on activated charcoal In tetrahydrofuran | |
With 5% rhodium-on-charcoal; hydrazine hydrate In tetrahydrofuran at 0 - 20℃; Inert atmosphere; |
2-chloro-3-nitro-5-trifluoromethylbenzene
phenylboronic acid
2-nitro-4-(trifluoromethyl)-1,1'-biphenyl
Conditions | Yield |
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With bis(η3-allyl-μ-chloropalladium(II)); N,N,N',N'-tetra(diphenylphosphinomethyl)benzene-1,3-diamine; potassium carbonate In N,N-dimethyl acetamide at 130℃; for 20h; Time; Concentration; Suzuki-Miyaura Coupling; Inert atmosphere; Schlenk technique; | 99% |
With potassium carbonate; bis(η3-allyl-μ-chloropalladium(II)); Tedicyp In xylene at 130℃; for 20h; Suzuki reaction; | 95% |
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In water; toluene for 4h; Suzuki-Miyaura cross coupling; Heating; | 91% |
With potassium phosphate; tetraphosphine N,N,N′,N′-tetra(diphenylphosphinomethyl)-pyridine-2,6-diamine; palladium dichloride In toluene at 120℃; for 72h; Reagent/catalyst; Solvent; Temperature; Suzuki-Miyaura Coupling; Inert atmosphere; Schlenk technique; | 91% |
isobutylamine
2-chloro-3-nitro-5-trifluoromethylbenzene
N-isobutyl-2-nitro-4-(trifluoromethyl)aniline
Conditions | Yield |
---|---|
With triethylamine In tetrahydrofuran for 20h; Heating; | 99% |
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The IUPAC name of 3-Nitro-4-chlorobenzotrifluoride is 1-chloro-2-nitro-4-(trifluoromethyl)benzene. With the CAS registry number 121-17-5, it is also named as 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene. The product's categories are trifluoromethylbenzene serise; aromatic halides (substituted). It is clear yellow liquid which is insoluble in water. If mixed with reducing agents, including hydrides, sulfides and nitrides, it may begin a vigorous reaction that culminates in a detonation. In addition, this chemical may burn but does not ignite readily. It is highly toxic and flammable. When heated to decomposition it emits toxic fumes of F-, Cl-, and NOx. It is used as pharmaceutical intermediate. Furthermore, 3-Nitro-4-chlorobenzotrifluoride must be stored in a tightly closed container which placed in a cool, dry aera. Containers may explode when heated. Substance may be transported in a molten form.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.08; (4)ACD/LogD (pH 7.4): 3.08; (5)ACD/BCF (pH 5.5): 128.96; (6)ACD/BCF (pH 7.4): 128.96; (7)ACD/KOC (pH 5.5): 1127.92; (8)ACD/KOC (pH 7.4): 1127.92; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.493; (13)Molar Refractivity: 42.67 cm3; (14)Molar Volume: 146.7 cm3; (15)Polarizability: 16.91×10-24 cm3; (16)Surface Tension: 34.5 dyne/cm; (17)Enthalpy of Vaporization: 44.3 kJ/mol; (18)Vapour Pressure: 0.13 mmHg at 25°C; (19)Exact Mass: 224.980441; (20)MonoIsotopic Mass: 224.980441; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 14; (23)Complexity: 228.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. 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.
People can use the following data to convert to the molecule structure.
1. SMILES: O=[N+]([O-])c1cc(ccc1Cl)C(F)(F)F;
2. InChI: InChI=1/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H.
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07616, | |
mouse | LD50 | oral | 400mg/kg (400mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(3), Pg. 88, 1982. |
rabbit | LD | skin | > 10gm/kg (10000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0537071, |
rat | LD50 | oral | 1075mg/kg (1075mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(3), Pg. 88, 1982. |