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[ CAS No. 320-41-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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Limited Quantity	USD 15-60
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Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

2D 3D

Chemical Structure| 320-41-2

Chemical Structure| 320-41-2

Structure of 320-41-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 320-41-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 320-41-2 ]

SDS Specification

Alternatived Products of [ 320-41-2 ]

Product Citations

Product Details of [ 320-41-2 ]

CAS No. :	320-41-2	MDL No. :	MFCD00060671
Formula :	C₈H₃ClF₃N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRNQHTXPUDZMGB-UHFFFAOYSA-N
M.W :	205.56	Pubchem ID :	2773495
Synonyms :

Calculated chemistry of [ 320-41-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.17
TPSA :	23.79 ?2

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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.0947 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.114 mg/ml ; 0.000553 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0209 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Safety of [ 320-41-2 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P363-P302+P352-P304+P340-P305+P351+P338-P312-P330-P361-P405-P501	UN#:	3276
Hazard Statements:	H311-H319-H315-H302+H332	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 320-41-2 ]

* 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.

Upstream synthesis route of [ 320-41-2 ]

[ 320-41-2 ] Synthesis Path-Upstream 1~3

1
[ 23399-77-1 ]
[ 557-21-1 ]
[ 320-41-2 ]

Yield	Reaction Conditions	Operation in experiment
63%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾ In N,N-dimethyl-formamide at 80℃;	Add 4-chloro-l-iodo-2-trifluromethylbenzene (1500 mg, 4.89 πunol), zinc cyanide (345 mg, 2.94 mmol), and tetrakis(triρhenylphosphine)ρa(bǔ)lladium(0) (564 mg, 0.488 mmol) to anhydrous N,N-dimethylformamide (40 mL). Heat to 80 ⁰C overnight. Cool to room temperature, dilute with toluene, wash with 2 N ammonium hydroxide (3x), saturated aqueous sodium chloride, dry, filter, concentrate to give a residue. Chromatograph the residue on silica gel eluting with hexanes/dichloromethane, to give 4- chloro-2-trifluoromethylbenzonitrile (630 mg, 63percent): ¹H NMR (400 MHz, CDCl₃) δ 7.81- 7.78 (m, 2H), 7.67 (dd, IH, J = 8.4, 2.4 Hz).

Reference： [1] Patent: WO2006/44454, 2006, A1, . Location in patent: Page/Page column 63

2
[ 108-20-3 ]
[ 23399-77-1 ]
[ 320-41-2 ]

Reference： [1] Patent: US6107488, 2000, A,

3
[ 623-03-0 ]
[ 76-05-1 ]
[ 1735-54-2 ]
[ 320-41-2 ]

Reference： [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blaise Reaction ? Blanc Chloromethylation ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Ritter Reaction ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Thorpe-Ziegler Reaction ? Vilsmeier-Haack Reaction

Historical Records

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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