[ CAS No. 92736-81-7 ] {[proInfo.proName]}

Name: 92736-81-7|1-(2,4-Dichlorophenyl)-2,2,2-trifluoroethanone|97%
Brand: Ambeed
SKU: A499722
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Quality Control of [ 92736-81-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 92736-81-7 ]

SDS Specification

Alternatived Products of [ 92736-81-7 ]

Product Details of [ 92736-81-7 ]

CAS No. :	92736-81-7	MDL No. :	MFCD02260844
Formula :	C₈H₃Cl₂F₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKBRURHQKRNOCM-UHFFFAOYSA-N
M.W :	243.01	Pubchem ID :	13457311
Synonyms :

Calculated chemistry of [ 92736-81-7 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.85
TPSA :	17.07 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0222 mg/ml ; 0.0000914 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.04
Solubility :	0.0222 mg/ml ; 0.0000913 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00822 mg/ml ; 0.0000338 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.41

Safety of [ 92736-81-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 92736-81-7 ]

* 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 [ 92736-81-7 ]
Downstream synthetic route of [ 92736-81-7 ]

[ 92736-81-7 ] Synthesis Path-Upstream 1~3

1
[ 29898-32-6 ]
[ 105459-84-5 ]
[ 92736-81-7 ]

Reference： [1] Patent: US4616027, 1986, A,

2
[ 1194760-60-5 ]
[ 92736-81-7 ]

Reference： [1] Tetrahedron Letters, 2013, vol. 54, # 33, p. 4483 - 4486

3
[ 874-42-0 ]
[ 92736-81-7 ]

Reference： [1] Tetrahedron Letters, 2013, vol. 54, # 33, p. 4483 - 4486

[ 92736-81-7 ] Synthesis Path-Downstream 1~16

1
[ 29898-32-6 ]
[ 105459-84-5 ]
[ 92736-81-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; magnesium; trifluoroacetic anhydride; In water;	PREPARATION A 2',4'-Dichloro-2,2,2-trifluoroacetophenone STR27 A solution of 2,4-dichlorophenylmagnesium iodide, prepared from 2,4-dichloroiodobenzene (27.3 g, 0.1 mole) and magnesium (3.3 g, 0.138 mole), in ether (150 ml) was added dropwise to a solution of trifluoroacetic anhydride (24 g, 0.114 mole) in ether (20 ml) at -78 C. Stirring was continued at -78 C. for 10 minutes and the mixture was then allowed to warm to room temperature over 4 hours, stirred for a further 18 hours at this temperature and then heated under reflux for 3 hours. The mixture was then cooled and treated with concentrated hydrochloric acid (25 ml) in iced water (125 ml). The ether layer was separated and the aqueous layer was washed a further four times with ether (200 ml in total). The combined ether extracts were washed successively with aqueous sodium bisulphite, aqueous sodium bicarbonate and water, dried over magnesium sulphate and distilled to give as a pale yellow liquid which solidified on cooling, the title compound, 14.2 g (58%), b.p. 46 C. (0.2 mm Hg), m.p. 38 C. m/e 242.

Reference： [1]Patent: US4616027,1986,A

2
[ 874-42-0 ]
[ 92736-81-7 ]

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 4483 - 4486

3
[ 1194760-60-5 ]
[ 92736-81-7 ]

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 4483 - 4486

4
[ 92736-81-7 ]
[ 2065-66-9 ]
2,4-dichloro-1-(3,3,3-trifluoroprop-1-en-2-yl)benzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With potassium carbonate; In 1,2-dimethoxyethane; for 5.0h;Reflux;	General procedure: Anhydrous 1,2-dimethoxyethane (45 mL) was added to a mixtureof methyltriphenylphosphonium bromide (6.43 g, 18 mmol) and anhydrous potassium carbonate (3.45 g, 25 mmol). A solutionof 2,2,2-trifluoro-4-chloroacetophenone (3.13 g, 15 mmol) in1,2-dimethoxyethane (5 mL) was added to the resulting suspension,which was refluxed for 5 h. TLC in the system PE-AcOEt(10 : 1) showed a complete conversion of the starting ketone. The reaction mixture was cooled and poured into water (200 mL).The resulting heterophase system was extracted with light petroleumether (3×40 mL), the organic phases were combined, washedwith brine, and dried with MgSO4. Petroleum ether was distilledoff using a Vigreux column, the residue was distilled to obtain compound 2c (2.44 g, 78%)

Reference： [1]Russian Chemical Bulletin,2019,vol. 68,p. 99 - 103
Izv. Akad. Nauk, Ser. Khim.,2019,p. 99 - 103,5

5
[ 92736-81-7 ]
N-(2-chlorobenzyl)-1H-indol-4-amine [ No CAS ]
(R)-1-(4-((2-chlorobenzyl)amino)-1H-indol-7-yl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanol [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 3538 - 3542

6
[ 92736-81-7 ]
N-(2-chlorobenzyl)-1H-indol-4-amine [ No CAS ]
1-(4-((2-chlorobenzyl)amino)-1H-indol-7-yl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanol [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 3538 - 3542

7
[ 92736-81-7 ]
[ 57090-45-6 ]
((4R)-2-(2,4-dichlorophenyl)-2-trifluoromethyl-1,3-dioxolan-4-yl)methanol [ No CAS ]