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[ CAS No. 216144-68-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 216144-68-2

Chemical Structure| 216144-68-2

Chemical Structure| 216144-68-2

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Quality Control of [ 216144-68-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 216144-68-2 ]

Product Details of [ 216144-68-2 ]

CAS No. :	216144-68-2	MDL No. :	MFCD00236284
Formula :	C₈H₃ClF₄O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPDAEMNQJYDHRQ-UHFFFAOYSA-N
M.W :	226.56	Pubchem ID :	2734709
Synonyms :

Safety of [ 216144-68-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 216144-68-2 ]

* 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.

Downstream synthetic route of [ 216144-68-2 ]

[ 216144-68-2 ] Synthesis Path-Downstream 1~1

1
[ 115754-21-7 ]
[ 216144-68-2 ]

Yield	Reaction Conditions	Operation in experiment
	With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 20℃; Reflux;	A.1 Step 1: Synthesis of 3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-(trifluoromethyl)benz-amide 10.0 g (48.0 mmol) of 3-fluoro-4-(trifluoromethyl)benzoic acid were initially charged in 40 ml of CH2Cl2, and five drops of DMF were added. 7.93 g (62.4 mmol) of oxalyl chloride were added slowly at room temperature (RT), and the mixture was, after the evolution of gas had ceased, heated under reflux until the reaction had gone to completion. The mixture was concentrated and then distilled once more with toluene. In a temperature range of 5-25° C., a solution of this crude acid chloride in 40 ml of CH2Cl2 was added dropwise to a solution of 8.57 g (96.1 mmol) of 2-amino-2-methylpropanol in 20 ml of CH2Cl2. The mixture was then stirred in an ice bath for 1.5 h and subsequently thawed to RT over a period of 16 h. The precipitated hydrochloride was separated off, the residue was washed with a large quantity of CH2Cl2 and the filtrate was evaporated to dryness. This gave 8.40 g of product of a purity of about 80%. Furthermore, the residue separated off at the beginning of the work-up was triturated with water and filtered again. The residue obtained was another 4.60 g of clean product.
	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃;
	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 2h; Inert atmosphere;

55 mg	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane; N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;	N-(1-(6,7-Difluoro-1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl)-3-fluoro-N-isobutyl-4-(trifluoromethyl)benzamide (Compound 117) Synthesis of 3-fluoro-4-(trifluoromethyl)benzoyl chloride To a stirred solution of 50 mg (0.24 mmol, 1.0 eq.) of 3-fluoro-4-(trifluoromethyl)benzoic acid in 5 mL of methylene chloride at 0 °C under a nitrogen atmosphere were added 0.04 mL (0.48 mmol, 2.0 eq.) of oxalyl chloride and catalytic DMF, and the reaction mixture was allowed to stir at room temperature for 1 h. The mixture was concentrated under vacuum and azeotropically dried twice with 5 mL of toluene to obtain 55 mg of 3-fluoro-4-(trifluoromethyl)benzoyl chloride.
55 mg	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane; N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;	N-(1-(6,7-Difluoro-1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl)-3-fluoro-N-isobutyl-4-(trifluoromethyl)benzamide (Compound 117) Synthesis of 3-fluoro-4-(trifluoromethyl)benzoyl chloride To a stirred solution of 50 mg (0.24 mmol, 1.0 eq.) of 3-fluoro-4-(trifluoromethyl)benzoic acid in 5 mL of methylene chloride at 0 °C under a nitrogen atmosphere were added 0.04 mL (0.48 mmol, 2.0 eq.) of oxalyl chloride and catalytic DMF, and the reaction mixture was allowed to stir at room temperature for 1 h. The mixture was concentrated under vacuum and azeotropically dried twice with 5 mL of toluene to obtain 55 mg of 3-fluoro-4-(trifluoromethyl)benzoyl chloride.
55 mg	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane; N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;	N-(1-(6,7-Difluoro-1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl)-3-fluoro-N-isobutyl-4-(trifluoromethyl)benzamide (Compound 117) Synthesis of 3-fluoro-4-(trifluoromethyl)benzoyl chloride To a stirred solution of 50 mg (0.24 mmol, 1.0 eq.) of 3-fluoro-4-(trifluoromethyl)benzoic acid in 5 mL of methylene chloride at 0 °C under a nitrogen atmosphere were added 0.04 mL (0.48 mmol, 2.0 eq.) of oxalyl chloride and catalytic DMF, and the reaction mixture was allowed to stir at room temperature for 1 h. The mixture was concentrated under vacuum and azeotropically dried twice with 5 mL of toluene to obtain 55 mg of 3-fluoro-4-(trifluoromethyl)benzoyl chloride.

Reference： [1]Current Patent Assignee: BAYER AG - US2011/53778, 2011, A1 Location in patent: Page/Page column 8
[2]Amato, George; Roeloffs, Rosemarie; Rigdon, Greg C.; Antonio, Brett; Mersch, Theresa; McNaughton-Smith, Grant; Wickenden, Alan D.; Fritch, Paul; Suto, Mark J. [ACS Medicinal Chemistry Letters, 2011, vol. 2, # 6, p. 481 - 484]
[3]Bernard-Gauthier, Vadim; Mossine, Andrew V.; Knight, Ashley; Patnaik, Debasis; Zhao, Wen-Ning; Cheng, Chialin; Krishnan, Hema S.; Xuan, Lucius L.; Chindavong, Peter S.; Reis, Surya A.; Chen, Jinshan Michael; Shao, Xia; Stauff, Jenelle; Arteaga, Janna; Sherman, Phillip; Salem, Nicolas; Bonsall, David; Amaral, Brenda; Varlow, Cassis; Wells, Lisa; Martarello, Laurent; Patel, Shil; Liang, Steven H.; Kurumbail, Ravi G.; Haggarty, Stephen J.; Scott, Peter J. H.; Vasdev, Neil [Journal of Medicinal Chemistry, 2019, vol. 62, # 21, p. 9600 - 9617]
[4]Current Patent Assignee: ARBUTUS BIOPHARMA CORP - WO2021/250461, 2021, A1 Location in patent: Page/Page column 148
[5]Current Patent Assignee: ARBUTUS BIOPHARMA CORP - WO2021/250461, 2021, A1 Location in patent: Page/Page column 148
[6]Current Patent Assignee: ARBUTUS BIOPHARMA CORP - WO2021/250461, 2021, A1 Location in patent: Page/Page column 148

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
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P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P378
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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.
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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.
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P370 + P378	In case of fire:
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H205	May mass explode in fire
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H272	May intensify fire; oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
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H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
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