[ CAS No. 1035797-66-0 ] {[proInfo.proName]}

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Quality Control of [ 1035797-66-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1035797-66-0 ]

SDS Specification

Alternatived Products of [ 1035797-66-0 ]

Product Details of [ 1035797-66-0 ]

CAS No. :	1035797-66-0	MDL No. :	MFCD30309809
Formula :	C₈H₅F₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	190.12	Pubchem ID :	-
Synonyms :

Safety of [ 1035797-66-0 ]

Signal Word:	Class:	N/A
Precautionary Statements:	UN#:	N/A
Hazard Statements:	Packing Group:	N/A

Application In Synthesis of [ 1035797-66-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 1035797-66-0 ]
Downstream synthetic route of [ 1035797-66-0 ]

[ 1035797-66-0 ] Synthesis Path-Upstream 1~8

1
[ 1035797-66-0 ]
[ 88284-48-4 ]
[ 450-96-4 ]

Reference： [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805

2
[ 1035797-66-0 ]
[ 88284-48-4 ]
[ 64115-88-4 ]

Yield	Reaction Conditions	Operation in experiment
77%	With perhydrodibenzo-18-crown-6; potassium fluoride; bromopentafluorobenzene; 1-Bromo-2-phenylacetylene In ethyl acetate at 20℃; for 12 h; Glovebox; Sealed tube	General procedure: In the glove box, add KF (78.4mg, 1.35mmol, 4.5equiv) to cis- in 20mL plastic tube (PE).Dicyclohexano-18-crown-6 (503 mg, 1.35 mmol, 4.5 equiv) and 6 mL ethyl acetate.Then a phenylene precursor (0.3 mmol, 1.0 equiv), 1-bromophenylacetylene (218 mg, 1.2 mmol. 4.0 equiv) or perfluorohexyl bromide (479 mg,1.2 mmol. 4.0 equiv) or pentafluorophenyl bromide (296 mg, 1.2 mmol. 4.0 equiv) and trifluoromethyl benzoate (171 mg, 0.9 mmol, 3 equiv) were capped and allowed to react at room temperature for 12 hours.After the end of the reaction, the F-spectrum yield was first calculated by 19F NMR.After completion of the reaction, the mixture was filtered, dried, and directly subjected to column chromatography.

Reference： [1] Patent: CN108516935, 2018, A, . Location in patent: Paragraph 0166; 0167; 0168; 0169; 0170; 0171
[2] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805

3
[ 1035797-66-0 ]
[ 88284-48-4 ]
[ 64115-88-4 ]
[ 456-55-3 ]

Reference： [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805

4
[ 1035797-66-0 ]
[ 461-81-4 ]
[ 772-49-6 ]

Reference： [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805

5
[ 1035797-66-0 ]
[ 461-81-4 ]
[ 772-49-6 ]

Reference： [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805

6
[ 1035797-66-0 ]
[ 88284-48-4 ]
[ 175278-00-9 ]

Reference： [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805

7
[ 1032723-98-0 ]
[ 1035797-66-0 ]
[ 866633-25-2 ]

Reference： [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805

8
[ 1035797-66-0 ]
[ 262373-15-9 ]
[ 887268-25-9 ]

Reference： [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805

Yield	Reaction Conditions	Operation in experiment
77%	With perhydrodibenzo-18-crown-6; potassium fluoride; bromopentafluorobenzene; 1-Bromo-2-phenylacetylene; In ethyl acetate; at 20℃; for 12h;Glovebox; Sealed tube;	General procedure: In the glove box, add KF (78.4mg, 1.35mmol, 4.5equiv) to cis- in 20mL plastic tube (PE).Dicyclohexano-18-crown-6 (503 mg, 1.35 mmol, 4.5 equiv) and 6 mL ethyl acetate.Then a phenylene precursor (0.3 mmol, 1.0 equiv), 1-bromophenylacetylene (218 mg, 1.2 mmol. 4.0 equiv) or perfluorohexyl bromide (479 mg,1.2 mmol. 4.0 equiv) or pentafluorophenyl bromide (296 mg, 1.2 mmol. 4.0 equiv) and trifluoromethyl benzoate (171 mg, 0.9 mmol, 3 equiv) were capped and allowed to react at room temperature for 12 hours.After the end of the reaction, the F-spectrum yield was first calculated by 19F NMR.After completion of the reaction, the mixture was filtered, dried, and directly subjected to column chromatography.

Yield	Reaction Conditions	Operation in experiment
	With potassium fluoride In ethyl acetate at 20℃; for 0.5h; Glovebox; Overall yield = 85 %; Overall yield = 423 mg;

Yield	Reaction Conditions	Operation in experiment
85%	With potassium fluoride In ethyl acetate at 20℃; for 0.5h; Glovebox; Sealed tube;	47 Example 47 In the glove box, add KF (58.1mg, 1.0mmol, 1.0equiv) to cis- in 20mL plastic tube (PE).Dicyclohexano-18-crown-6 (373 mg, 1.0 mmol, 1.0 equiv) and 2.5 mL of ethyl acetate.Then, trifluoromethyl benzoate (209 mg, 1.1 mmol, 1.1 equiv) was added, and the lid was capped and allowed to react at room temperature for 30 minutes.After completion of the reaction, the mixture was filtered, and 15 mL of n-hexane was slowly added thereto, and the mixture was allowed to stand in a refrigerator at -20 ° C for 48 hours.Filtration gave a white solid (423 mg, 85% yield).

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P378
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P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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P401
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[ CAS No. 1035797-66-0 ] {[proInfo.proName]}

Quality Control of [ 1035797-66-0 ]

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Application In Synthesis of [ 1035797-66-0 ]

[ 1035797-66-0 ] Synthesis Path-Upstream 1~8

[ 1035797-66-0 ] Synthesis Path-Downstream 1~11

Precautionary Statements-General

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