[ CAS No. 456-55-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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2D 3D

Structure of 456-55-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 456-55-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 456-55-3 ]

SDS Specification

Alternatived Products of [ 456-55-3 ]

Product Details of [ 456-55-3 ]

CAS No. :	456-55-3	MDL No. :	MFCD00040832
Formula :	C₇H₅F₃O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GQHWSLKNULCZGI-UHFFFAOYSA-N
M.W :	162.11	Pubchem ID :	68010
Synonyms :

Calculated chemistry of [ 456-55-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.12
TPSA :	9.23 ?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) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.125 mg/ml ; 0.000769 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.15 mg/ml ; 0.000924 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.157 mg/ml ; 0.000971 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Safety of [ 456-55-3 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 456-55-3 ]

* 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 [ 456-55-3 ]

[ 456-55-3 ] Synthesis Path-Downstream 1~10

1
[ 456-55-3 ]
[ 450-96-4 ]
[ 461-81-4 ]
[ 772-49-6 ]

Reference： [1]Journal of the American Chemical Society,1987,vol. 109,p. 3708

2
[ 456-55-3 ]
[ 713-65-5 ]
[ 1644-88-8 ]

Reference： [1]Journal of the American Chemical Society,1987,vol. 109,p. 3708
[2]Organic Process Research and Development,2017,vol. 21,p. 1843 - 1850

3
[ 456-55-3 ]
[ 175278-00-9 ]

Reference： [1]Tetrahedron Letters,2008,vol. 49,p. 6013 - 6015

4
[ 772-49-6 ]
[ 1068-55-9 ]
[ 456-55-3 ]
C₁₄H₈F₆O₂ [ No CAS ]
m-isopropyl-α,α,α-trifluoromethoxybenzene [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2017,vol. 359,p. 1007 - 1017

5
[ 175676-42-3 ]
[ 88284-48-4 ]
[ 456-55-3 ]
[ 175278-00-9 ]