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[ CAS No. 328-72-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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Chemical Structure| 328-72-3

Chemical Structure| 328-72-3

Structure of 328-72-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 328-72-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 328-72-3 ]

SDS Specification

Alternatived Products of [ 328-72-3 ]

Product Citations

Product Details of [ 328-72-3 ]

CAS No. :	328-72-3	MDL No. :	MFCD01861848
Formula :	C₈H₃ClF₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXMBWPJFVUPOFO-UHFFFAOYSA-N
M.W :	248.55	Pubchem ID :	2769405
Synonyms :

Calculated chemistry of [ 328-72-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.46
TPSA :	0.0 ?2

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	4.88
Log Po/w (WLOGP) :	6.68
Log Po/w (MLOGP) :	4.94
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	4.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00597 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.00603 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00401 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.57

Safety of [ 328-72-3 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 328-72-3 ]

* 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 [ 328-72-3 ]

[ 328-72-3 ] Synthesis Path-Downstream 1~10

1
[ 75-54-7 ]
[ 328-72-3 ]
[ 1579-63-1 ]

Reference： [1]Patent: GB800280,1956,

2
[ 402-31-3 ]
[ 328-72-3 ]

Yield	Reaction Conditions	Operation in experiment
	With chlorosulfonic acid; iodine; chlorine;	EXAMPLE 3 STR6 130 parts of chlorosulfonic acid are introduced, at room temperature, into a reaction vessel, and 42.8 parts of 1,3-bis-(trifluoromethyl)-benzene and 2 parts of iodine are added. The suspension is cooled to 0 and 30 parts of chlorine are introduced in the course of 5 hours at 0 to 5. The suspension is then poured out onto ice and the organic phase is separated from the aqueous phase. The organic phase is washed neutral with ice-cold water and is dried over calcined sodium sulfate. 38 parts of 5-chloro-1,3-bis-(trifluoromethyl)-benzene, of boiling point 111 to 112, are obtained. Analysis for chlorine - calculated: 14.28%, found: 14.02%. Analysis for fluorine - calculated: 45.8%, found: 45.4%.

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1991,vol. 27,p. 108 - 112
Zhurnal Organicheskoi Khimii,1991,vol. 27,p. 125 - 129
[2]Journal of the American Chemical Society,1948,vol. 70,p. 1317
[3]Journal of the American Chemical Society,1949,vol. 71,p. 1490
[4]Patent: US4351975,1982,A

3
[ 328-72-3 ]
[ 124-41-4 ]
[ 349-60-0 ]

Reference： [1]Journal of the American Chemical Society,1947,vol. 69,p. 946
Industrial and Engineering Chemistry,1947,vol. 39,p. 421

4
[ 328-72-3 ]
[ 368-67-2 ]

Reference： [1]Patent: US2471829,1946,

5
[ 60047-42-9 ]
[ 328-72-3 ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 1317
[2]Industrial and Engineering Chemistry,1947,vol. 39,p. 389

6
[ 121-91-5 ]
[ 328-72-3 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1991,vol. 27,p. 108 - 112
Zhurnal Organicheskoi Khimii,1991,vol. 27,p. 125 - 129

Yield	Reaction Conditions	Operation in experiment
92%	With trichloroisocyanuric acid; bromine; In tetrachloromethane; at -10 - 100℃; for 18h;Photolysis;	General procedure: Round bottom flask equipped with Dimroth condenser (chilled to -10 C) was charged with arenecarboxylic acid (1.8 mmol), chloroisocyanurate, brominating agent and solvent (8 mL). The mixture was magnetically stirred and heated in an oil bath under 3 W LED warm-white lamp irradiation (LL) or under fluorescent room light irradiation (FL). The cooled reaction mixture was filtered through a short silica gel pad, washed with 1 M aq Na2SO3, dried over Na2SO4, filtered and the solvent was removed by distillation. In case of volatile product the yield was determined by gas chromatography (GC) with internal standard. The results are presented in Table 7

9
[ 881-99-2 ]
[ 328-72-3 ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 1317
[2]Industrial and Engineering Chemistry,1947,vol. 39,p. 389

10
[ 328-72-3 ]
[ 27126-93-8 ]

Yield	Reaction Conditions	Operation in experiment
65%		Example 8 As Example 3, but 24.9 g of <strong>[328-72-3]3,5-(bistrifluoromethyl)chlorobenzene</strong> were reacted. 15.5 g of 3,5-(bistrifluoromethyl)benzonitrile were isolated as a colorless liquid (65% of theory).
	In butanone;	STR7 Preparation of 3,5-bis-(trifluoromethyl)-benzonitrile By the method of Example 3, 124 g of 1-chloro-3,5-bis-(trifluoromethyl)-benzene in 120 ml of ethyl methyl ketone gave 61.4 g (51.2% of theory) of 3,5-bis-(trifluoromethyl)-benzonitrile (b.p.45 mbar: 88 C.). After 20 hours, the conversion was approximately 60%. 4.5% of coupling products had formed.

Reference： [1]Patent: US2003/18209,2003,A1
[2]Patent: US6162942,2000,A

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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