2-Methyl-1-nitro-3-(trifluoromethyl)benzene
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2-Methyl-1-nitro-3-(trifluoromethyl)benzene
structure -
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CAS No:
6656-49-1
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Formula:
C8H6F3NO2
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Chemical Name:
2-Methyl-1-nitro-3-(trifluoromethyl)benzene
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Synonyms:
Benzene,2-methyl-1-nitro-3-(trifluoromethyl)-;o-Xylene,α1,α1,α1-trifluoro-3-nitro-;2-Methyl-1-nitro-3-(trifluoromethyl)benzene;2-Methyl-3-(trifluoromethyl)nitrobenzene;2-(Trifluoromethyl)-6-nitrotoluene;2-Nitro-6-trifluoromethyltoluene;2-Methyl-3-nitrobenzotrifluoride;2-Methyl-3-nitro-1-trifluoromethylbenzene
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CAS No:
2-Methyl-1-nitro-3-(trifluoromethyl)benzene Basic Attributes
205.13
205.13
2457216
229-688-2
DTXSID60216741
2904909090
Safety Information
Ⅲ
6.1
2810
20/21/22-36/37/38-25-36/38-24/25
23-26-36/37/39-60-45-36/37-20-36-28
Xi,T
Harmful
P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501
H301
|Danger|H301 (66.67%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Methyl-1-nitro-3-(trifluoromethyl)benzene Use and Manufacturing
(1) 5-iodo-2-Methyl-3-nitrobenzotrifluoride To H2SO4 (110 mL, 96%) stirring under a nitrogen atmosphere at 0-5 C. was added N-iodosuccinimide (41.13 g, 1.5 eq). The resulting black/dark red mixture was stirred at 0-5 C. for 40 minutes. To this was added dropwise commercially available To a solution of 2-methyl-1- nitro-3-trifluoromethyl-benzene (5.0 g, 24.4 mmol) in CCI4 (300 ml_) was added N- bromosuccinimide (4.35 g, 24, 4 mmol) and benzoyl peroxide (0.11 g, 0.45 mmol). The mixture was heated to reflux and exposed to light (300 W) for 20 h. The mixture was cooled to room temperature, filtered and concentrated. Purification by column chromatography (EtOAc-hexanes) afforded 3.03 g (44%) of the benzyl bromide, a yellow oil. 1H NMR (400 MHz, CDCI3) delta 4.93 (s, 2 H), 7.63 (t, J=8.1 Hz, 1 H), 7.94 (d, J=7.8 Hz, 1 H), 8.06 (d, J=8.1 Hz, 1 H).2-(Bromomethyl)- 1-nitro-3-(trifluoromethyl)benzeneTo a stirred solution ofNBS (1.2 g, 6.78 mmol, 1.1 eq) and benzoyl peroxide (146 mg, 0.616 mmol, 0.1 eq) in CC14 (15 mL), under nitrogen, at room temperature was added asolution of 2-methyl-3-nitrobenzonitrile (1 g, 6.17 mmol, 1 eq) via syringe. The reactionwas then heated at reflux. After 16 h the reaction was allowed to cool to room temperatureand filtered. The filtrate was concentrated in vacuo to dryness to give the title compoundas a pale yellow oil.1H NMR (250MHz, CDC13): c4.84 (s, 2H), 7.85 (m, 1H), 8.16 (m, 1H), 8.32 (m, 1H).LC/MS no mass ion detectedTo a stirred suspension of compound 5 (5.000 g, 24.43 mmol) in DMF (30.0 mL), DMF-DMA (18.0 mL) was added at rt. The reaction mixture was then refluxed for 16 h. The reaction progress was monitored by diluting an aliquot of the reaction mixture with water and extracting with EtOAc. The organic layer was spotted over an analytical silica gel TLC plate and visualized using 254 nm UV light. The reaction progressed to completion with the formation of a polar spot. The Rf values of the starting material and product were 0.6 and 0.4, respectively. The reaction mixture was diluted with cold water and extracted with EtOAc. The organic layer was dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure to afford crude compound 6 as a dark brown liquid. The crude compound was directly used for the next step. TLC system: 10% EtOAc in petroleum ether. Yield 6.300 g (crude).(1146) Under an atmosphere of argon, a solution of 5-Bromo-
Computed Properties
Molecular Weight:205.13
XLogP3:3.3
Hydrogen Bond Acceptor Count:5
Exact Mass:205.03506292
Monoisotopic Mass:205.03506292
Topological Polar Surface Area:45.8
Heavy Atom Count:14
Complexity:224
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Methyl-1-nitro-3-(trifluoromethyl)benzene
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