4-Chloro-2-methyl-1-nitrobenzene
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4-Chloro-2-methyl-1-nitrobenzene
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CAS No:
5367-28-2
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Formula:
C7H6ClNO2
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Chemical Name:
4-Chloro-2-methyl-1-nitrobenzene
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Synonyms:
Benzene,4-chloro-2-methyl-1-nitro-;Toluene,5-chloro-2-nitro-;4-Chloro-2-methyl-1-nitrobenzene;5-Chloro-2-nitrotoluene;2-Nitro-5-chlorotoluene;3-Chloro-6-nitrotoluene;3-Methyl-4-nitrochlorobenzene;1-Chloro-3-methyl-4-nitrobenzene;4-Chloro-2-methylnitrobenzene
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CAS No:
Safety Information
UN 3457 6.1/PG 3
3
R20/21/22;R36/37/38
S26-S36-S36/37/39-S61
XS9134000
Xn:Harmful;
P305 + P351 + P338
H302-H319
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Chloro-2-methyl-1-nitrobenzene Use and Manufacturing
Concentrated nitric acid (16 mL) was slowly added, at 0° C., to a solution of 3-chlorotoluene (3 mL, 25.4 mmol) and concentrated sulfuric acid (6 mL) in glacial acetic acid (20 mL) and the resulting mixture was stirred for 24 hours allowing the temperature to rise until room temperature. The reaction mixture was then poured into ice-water and partitioned between water and diethyl ether. The aqueous phase was separated and extracted twice with diethyl ether ; the combined organic extracts were washed with water and brine, dried over anhydrous sodium sulfate, filtered and evaporated under reduced pressure. The yellow oily residue was purified on a silica gel plug and twice by flash chromatography to give 1.22 g (14percent yield) of 2-chloro-4-methyl-1-nitro-benzene as a yellow oil and 3.39 g (39percent yield) of 4-chloro-2-methyl-1-nitro-benzene.
Computed Properties
Molecular Weight:171.58
XLogP3:3.5
Hydrogen Bond Acceptor Count:2
Exact Mass:171.0087061
Monoisotopic Mass:171.0087061
Topological Polar Surface Area:45.8
Heavy Atom Count:11
Complexity:157
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-Chloro-2-methyl-1-nitrobenzene
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