[ CAS No. 58966-35-1 ] {[proInfo.proName]}

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Quality Control of [ 58966-35-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 58966-35-1 ]

Product Details of [ 58966-35-1 ]

CAS No. :	58966-35-1	MDL No. :	MFCD11113486
Formula :	C₉H₉ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	168.62	Pubchem ID :	-
Synonyms :

Safety of [ 58966-35-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 58966-35-1 ]

* 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 [ 58966-35-1 ]
Downstream synthetic route of [ 58966-35-1 ]

[ 58966-35-1 ] Synthesis Path-Upstream 1~1

1
[ 58966-35-1 ]
[ 58966-31-7 ]

Reference： [1] Canadian Journal of Chemistry, 1976, vol. 54, p. 193 - 201

[ 58966-35-1 ] Synthesis Path-Downstream 1~5

1
[ 58966-35-1 ]
[ 58966-31-7 ]

Reference： [1]Canadian Journal of Chemistry,1976,vol. 54,p. 193 - 201

2
[ 27139-97-5 ]
[ 75-36-5 ]
[ 58966-35-1 ]

Yield	Reaction Conditions	Operation in experiment
		To a suspension of magniesium (0.12 g) in THF (15 ml_) <strong>[27139-97-5]2-bromo-4-chlorotoluene</strong> (0.125 g, commercially available) was added and the mixture stirred for a few minutes. Then a solution of <strong>[27139-97-5]2-bromo-4-chlorotoluene</strong> (0.9 g) in THF (85 ml_) was added dropwise and the mixture stirred for 3h. The mixture was added dropwise to a solution of acetyl chloride(0.353 g) in THF (10 ml_) at 0 0C. The mixture was stirred at RT for 5h. Chilly water was added to the reaction mixture and the pH adjusted at pH 6 with HCI 10percent and the product extracted with EA. The organic phase was dried and the solvent evaporated under vacuum to give the title compound (0.676 g) that was used in next step without further purification.MS (m/z): 169 [MH]+

Reference： [1]Patent: WO2009/130231,2009,A1 .Location in patent: Page/Page column 102

3
[ 50712-70-4 ]
[ 74-88-4 ]
[ 58966-35-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	Stage #1: methyl iodide With iodine; magnesium In diethyl ether for 0.5h; Heating / reflux; Stage #2: 5-chloro-2-methylbenzonitrile In diethyl ether at 20℃; Heating / reflux; Stage #3: With sulfuric acid In diethyl ether; water at 40℃; for 1h;

Reference： [1]Current Patent Assignee: MERCK KGAA - WO2006/97176, 2006, A1 Location in patent: Page/Page column 68-69

4
[ 50712-70-4 ]
[ 75-16-1 ]
[ 58966-35-1 ]

Yield	Reaction Conditions	Operation in experiment
69%	Stage #1: 5-chloro-2-methylbenzonitrile; methylmagnesium bromide In tetrahydrofuran at 65℃; for 15h; Stage #2: With hydrogenchloride; water	23 Intermediate 23a) Methyl magnesium bromide (3 M, 19.7 mL) was added to a solution of 5-chloro-2-methylbenzonitrile (4.0 g) in dry THF (20 mL) and the mixture was stirred at 65° C. for 15 h. Saturated ammonium chloride solution was added and the mixture was extracted with EtOAc. The combined organic layers were dried and the volatiles were removed under reduce pressure. The residue was treated with 4 M HCl, stirred overnight and was extracted with EtOAc. The combined organic layers were dried and the volatiles were removed under reduce pressure to yield the desired compound (69% yield).
69%	In tetrahydrofuran at 65℃; for 15h;	23 Intermediate 23a) Methyl magnesium bromide (3 M, 19.7 mL) was added to a solution of 5-chloro-2-methylbenzonitrile (4.0 g) in dry THF (20 mL) and the mixture was stirred at 65 °C for 15 h. Saturated ammonium chloride solution was added and the mixture was extracted with EtOAc. The combined organic layers were dried and the volatiles were removed under reduce pressure. The residue was treated with 4 M HCI, stirred overnight and was extracted with EtOAc. The combined organic layers were dried and the volatiles were removed under reduce pressure to yield the desired compound (69% yield).

Reference： [1]Current Patent Assignee: Gruenenthal Pharma GmbH & Co. Kommanditgesellschaft - US2014/194452, 2014, A1 Location in patent: Paragraph 0446-0447
[2]Current Patent Assignee: Gruenenthal Pharma GmbH & Co. Kommanditgesellschaft - WO2014/108336, 2014, A1 Location in patent: Page/Page column 58

5
[ 58966-35-1 ]
[ 17508-17-7 ]
(Z)-1-(5-chloro-2-methylphenyl)ethan-1-one O-(2,4-dinitrophenyl)oxime [ No CAS ]

Reference： [1]Organic Letters,2017,vol. 19,p. 4472 - 4475

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Application In Synthesis of [ 58966-35-1 ]

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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.
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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.
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P401
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
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H221	Flammable gas
H222	Extremely flammable aerosol
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H230	May react explosively even in the absence of air
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H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 58966-35-1 ] {[proInfo.proName]}

Quality Control of [ 58966-35-1 ]

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Product Details of [ 58966-35-1 ]

Safety of [ 58966-35-1 ]

Application In Synthesis of [ 58966-35-1 ]

[ 58966-35-1 ] Synthesis Path-Upstream 1~1

[ 58966-35-1 ] Synthesis Path-Downstream 1~5

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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