3,5-Dichloro-4-fluorobenzenamine
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3,5-Dichloro-4-fluorobenzenamine
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CAS No:
2729-34-2
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Formula:
C6H4Cl2FN
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Chemical Name:
3,5-Dichloro-4-fluorobenzenamine
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Synonyms:
Benzenamine,3,5-dichloro-4-fluoro-;Aniline,3,5-dichloro-4-fluoro-;3,5-Dichloro-4-fluorobenzenamine;3,5-Dichloro-4-fluoroaniline;3,5-Dichloro-4-fluorophenylamine
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CAS No:
3,5-Dichloro-4-fluorobenzenamine Basic Attributes
180.0070632
180.01
220-345-2
DTXSID30181730
2921420090
Characteristics
26
2.8
1.5±0.1 g/cm3
100-101°C
287.2°C at 760 mmHg
127.5±25.9 °C
1.587
0.00252mmHg at 25°C
Safety Information
|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
3,5-Dichloro-4-fluorobenzenamine Use and Manufacturing
General procedure: To a solution of 6 (0.13 mmol, 1 eq) in THF (0.5 mL, 0.26M) in a 1-dram vial at room temperature aniline/heterocyclic amine (0.13 mmol, 1 eq) was added in one portion. The vial was sealed and the mixture heated to reflux for 16 hours to yield crude 7. For compounds 8, after cooling to room temperature, N, N-Diisopropylethylamine (0.143 mmol, 1.1 eq) and isobutyl chloroformate (0.143 mmol, 1.1 eq) were added and the reaction was stirred for 30 minutes at room temperature. For primary carboxamide congeners, ammonium hydroxide (1mL) was added and the reaction was stirred for an additional hour at room temperature. For substituted amide analogs, desired amine (0.26, 2 eq) was added instead of ammonium hydroxide and stirring was continued for an additional 2 hours. The reaction was then diluted with ether (1mL), the layers were separated and the aqueous layer was extracted with ether (3x2mL). The organic layers were passed through a phase separator and concentrated in vacuo, and then crude product was purified using preparative HPLC (30x50mm column, MeCN/0.1% TFA: Water, 4 min gradient) to yield desired compounds 8.General procedure: To a mixture of compound 19 (211 mg, 1.3 mmol, 1.0equiv) inethanol (10 mL) at 60 C, 18a (351 mg, 1.3 mmol, 1.0 equiv) wasadded. The reaction was stirred for 10 min, and then a warm sodiumbicarbonate solution (328 mg in 5mL water) was added over15 min. The reaction was stirred at 60 C for 1 h and then cooled toroom temperature. After extraction with ethyl acetate, the combinedorganic phase was dried over sodium sulfate and concentratedto give 20a as a crude brown solid (515 mg, 80%).
Computed Properties
Molecular Weight:180.00
XLogP3:2.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:178.9704827
Monoisotopic Mass:178.9704827
Topological Polar Surface Area:26
Heavy Atom Count:10
Complexity:110
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3,5-Dichloro-4-fluorobenzenamine
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