1,3-DICHLORO-2-METHYL-5-NITROBENZENE
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1,3-DICHLORO-2-METHYL-5-NITROBENZENE
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CAS No:
7149-69-1
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Formula:
C7H5Cl2NO2
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Chemical Name:
1,3-DICHLORO-2-METHYL-5-NITROBENZENE
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Synonyms:
1,3-dichloro-2-methyl-5-nitrobenzene;2,6-Dichloro-4-nitrotoluene;1,3-Dichloro-2-methyl-5-nitro-benzene;benzene, 1,3-dichloro-2-methyl-5-nitro-;NSC72321;PubChem9506;Maybridge1_005049;KSC496M1J;SCHEMBL1751440;CTK3J6614
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CAS No:
1,3-DICHLORO-2-METHYL-5-NITROBENZENE Basic Attributes
206.03
204.969727
72321
DTXSID10290995
2904909090
Safety Information
36/37/38
26-37/39
Xi
Irritant
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
1,3-DICHLORO-2-METHYL-5-NITROBENZENE Use and Manufacturing
A mixture of 4-nitrotoluene (2, 4.15 g, 30.3 mmol), trichloroisocyanuric acid (7.00 g, 30.1 mmol) and concentrated sulfuric acid (25 mL) was stirred at 60 °C for 20 h. The solution was cooled to 25 °C and then poured into iced water (100 mL). The resulting mixture was filtered through a pad of Celite (20 g), after which the pad was washed with diethyl ether (50 mL). Organic layer of the filtrate was separated and the aqueous layer was extract with diethyl ether (2 × 20 mL). The organic layer collected was washed with brine (2 × 30 mL), dried over NaTo a solution of 4-nitrotoluene (8.2 g, 60 mmol) in concentratedsulfuric acid (50 mL) was added TCCA (13.9 g, 60 mmol). The mixturewas then stirred at 60 °C for 20 h. After cooling, the reaction mixturewas poured into ice water (200 mL) and filtered with diatomite and thefilter cake was washed with methyl t-butyl ether (100 mL). The organiclayer of the filtrate was separated and the aqueous layer was extractedwith methyl t-butyl ether (2 × 50 mL). The combined organic layerswere washed with brine, dried over anhydrous sodium sulfate andconcentrated in vacuo to give a crude product (13.0 g) as a yellow solid.A mixture of crude product, copper powder (12 g, 188 mmol) andchlorobenzene (15 mL) was stirred at 25 °C for 5 min. Acetic acid(10 mL) was then added, and the mixture was refluxed for 20 h. Aftercooling, the mixture was filtered with diatomite and the filter cake waswashed with toluene (100 mL). The organic layer was washed withbrine, dried over anhydrous sodium sulfate and then concentrated invacuo. The residue was purified by silica gel column chromatographywith petroleum ether as eluent to yield 3 as a light yellow solid;yield 9.5 g) (77percent) for two steps; m.p. 60–62 °C (recrystallised from petroleum ether) (lit.
Computed Properties
Molecular Weight:206.02
XLogP3:3.4
Hydrogen Bond Acceptor Count:2
Exact Mass:204.9697338
Monoisotopic Mass:204.9697338
Topological Polar Surface Area:45.8
Heavy Atom Count:12
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1,3-DICHLORO-2-METHYL-5-NITROBENZENE
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