[ CAS No. 401-79-6 ] {[proInfo.proName]}

Name: 401-79-6|1-Methyl-3-(trifluoromethyl)benzene|98%
Brand: Ambeed
SKU: A531100
Price: 28.0 USD
Availability: InStock
Rating: 99 (27 reviews)

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DV 2D 3D

3d Animation Molecule Structure of 401-79-6

Structure of 401-79-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 401-79-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 401-79-6 ]

SDS Specification

Alternatived Products of [ 401-79-6 ]

Product Details of [ 401-79-6 ]

CAS No. :	401-79-6	MDL No. :	MFCD00190105
Formula :	C₈H₇F₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJYXZJGDFJJDGF-UHFFFAOYSA-N
M.W :	160.14	Pubchem ID :	136246
Synonyms :

Calculated chemistry of [ 401-79-6 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.41
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.0889 mg/ml ; 0.000555 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.165 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0351 mg/ml ; 0.000219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Safety of [ 401-79-6 ]

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

Application In Synthesis of [ 401-79-6 ]

* 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 [ 401-79-6 ]
Downstream synthetic route of [ 401-79-6 ]

[ 401-79-6 ] Synthesis Path-Upstream 1~3

1
[ 401-79-6 ]
[ 67169-22-6 ]
[ 87617-23-0 ]
[ 96100-12-8 ]

Reference： [1] Journal of Organic Chemistry, 1986, vol. 51, # 20, p. 3903 - 3904

2
[ 401-79-6 ]
[ 2338-76-3 ]

Reference： [1] Journal of Physical Organic Chemistry, 2000, vol. 13, # 10, p. 587 - 590

3
[ 401-79-6 ]
[ 88301-98-8 ]

Reference： [1] Journal of Organic Chemistry, 1986, vol. 51, # 20, p. 3903 - 3904

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Yield	Reaction Conditions	Operation in experiment
	In diethyl ether 1.) -100 deg C, 10 min 2.) -100 deg C to 0 deg C;
	Stage #1: 3-bromo-1-trifluoromethylbenzene With bis(tri-t-butylphosphine)palladium⁽⁰⁾; oxygen In toluene at 20℃; for 0.0166667h; Schlenk technique; Stage #2: methyllithium In toluene at 20℃; for 0.0333333h; Schlenk technique;

Yield	Reaction Conditions	Operation in experiment
78 % Chromat.	With 1-methyl-pyrrolidin-2-one; copper(l) iodide at 160℃; for 4h;
58 % Chromat.	With copper(l) iodide In various solvent(s) at 60℃; for 4h;

Yield	Reaction Conditions	Operation in experiment
93.8%	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 85℃; for 12h;
	With N-Bromosuccinimide In tetrachloromethane
	With N-Bromosuccinimide In benzene at 80℃; Irradiation;

Yield	Reaction Conditions	Operation in experiment
75%	With nickel In 1,2-dimethoxyethane for 6h; Ambient temperature;
1: 51% 2: 1%	With copper nickel; pyrographite In 1,2-dimethoxyethane at 85℃; for 20h;

[ CAS No. 401-79-6 ] {[proInfo.proName]}

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