[ CAS No. 402-41-5 ] {[proInfo.proName]}

Name: 402-41-5|2-(4-Fluorophenyl)propan-2-ol|96%
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COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 402-41-5 ]

CAS No. :	402-41-5	MDL No. :	MFCD00059919
Formula :	C₉H₁₁FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QURXIISLVHJNGB-UHFFFAOYSA-N
M.W :	154.18	Pubchem ID :	637733
Synonyms :

Safety of [ 402-41-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 402-41-5 ]

* 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 [ 402-41-5 ]
Downstream synthetic route of [ 402-41-5 ]

[ 402-41-5 ] Synthesis Path-Upstream 1~2

1
[ 402-41-5 ]
[ 350-40-3 ]

Reference： [1] Journal of Organic Chemistry, 1969, vol. 34, p. 3312 - 3315
[2] Journal of the American Chemical Society, 1975, vol. 97, # 8, p. 2198 - 2205
[3] Collection of Czechoslovak Chemical Communications, 2007, vol. 72, # 8, p. 1025 - 1036

2
[ 402-41-5 ]
[ 350-40-3 ]

Reference： [1] European Journal of Organic Chemistry, 2007, # 28, p. 4642 - 4645

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P222	Do not allow contact with air.
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P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
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P285	In case of inadequate ventilation wear respiratory protection.
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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P413
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P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Yield	Reaction Conditions	Operation in experiment
89%	With thionyl chloride In dichloromethane at 20℃;	INTERMEDIATE D2 Synthesis of 1-(2-chloropropan-2-yl)-4-fluorobenzene (Intermediate D2) A solution of 2-(4-fluorophenyl)-2-propanol (500 mg, 3.24 mmol) and SOCh (579 mg, 4.86 mmol) in DCM (5 mL) was stirred at room temperature overnight. The mixture was concentrated to dryness to afford crude Intermediate D2 (500 mg, 89% yield) as a colorless oil. TLC: EtO Ac/pet. ether =l/5(v/v), Rf=0.57 1H NMR: (400 MHz, DMSO-d6) d 7.68 - 7.62 (m, 2H), 7.22-7.17 (m, 2H), 1.96 (s, 6H).
	With hydrogenchloride
	With thionyl chloride In dichloromethane for 0.5h;

Yield	Reaction Conditions	Operation in experiment
	With iodine
	With potassium hydrogensulfate at 150℃;
	With aq. trihydrogenphosphoric acid for 0.5h; Heating; reduced pressure;

Yield	Reaction Conditions	Operation in experiment
	With magnesium
	With tert.-butyl lithium
	Stage #1: 1-Bromo-4-fluorobenzene With iodine; magnesium In tetrahydrofuran for 2h; Reflux; Stage #2: acetone In tetrahydrofuran for 0.166667h; Reflux;	2.2-1 2-1. Synthesis of Intermediate 2-2 10 g of bromo-4-fluorobenzene (CAS: 460-00-4), 2.78 g of magnesium, and 0.15 g of iodine were refluxed in 60 ml of THF for 2 hours. Next, 13.73 g of acetophenone was added thereto, and the resultant reaction solution was refluxed again for 10 minutes to complete a reaction. An extraction process was performed on the resultant reaction solution by adding ethylacetate thereto, and an organic layer extracted therefrom was dried with magnesium sulfate. A residue obtained by evaporating the solvent was separated and purified by silica gel column chromatography, so as to obtain Intermediate 2-2. Intermediate 2-2 was identified by LC/MS. C9H11FO M+1: 154.52

Yield	Reaction Conditions	Operation in experiment
	With aluminium trichloride
	With aluminum (III) chloride for 24h; Reflux;	2.2-2 2-2. Synthesis of Intermediate 2-3 5 g of Intermediate 2-2 and 4.32 g of aluminum chloride were refluxed in 160 ml of benzene for 24 hours to complete a reaction. An extraction process was performed on the resultant reaction solution by adding ethylacetate thereto, and an organic layer extracted therefrom was dried with magnesium sulfate. A residue obtained by evaporating the solvent was separated and purified by silica gel column chromatography, so as to obtain Intermediate 2-3. Intermediate 2-3 was identified by LC/MS. C15H15F M+1: 214.67

[ CAS No. 402-41-5 ] {[proInfo.proName]}

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