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[ CAS No. 1535-75-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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Chemical Structure| 1535-75-7

Chemical Structure| 1535-75-7

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Quality Control of [ 1535-75-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1535-75-7 ]

SDS Specification

Alternatived Products of [ 1535-75-7 ]

Product Citations

Product Details of [ 1535-75-7 ]

CAS No. :	1535-75-7	MDL No. :	MFCD00035959
Formula :	C₇H₆F₃NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZFCOUBUSGHLCDT-UHFFFAOYSA-N
M.W :	177.12	Pubchem ID :	73754
Synonyms :

Calculated chemistry of [ 1535-75-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.53
TPSA :	35.25 ?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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.368 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.3 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.385 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Safety of [ 1535-75-7 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H312-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1535-75-7 ]

* 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 [ 1535-75-7 ]
Downstream synthetic route of [ 1535-75-7 ]

[ 1535-75-7 ] Synthesis Path-Upstream 1~2

1
[ 1535-75-7 ]
[ 103008-51-1 ]
[ 37526-59-3 ]

Reference： [1] Patent: US6610853, 2003, B1,

2
[ 1535-75-7 ]
[ 149125-30-4 ]

Reference： [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 1, p. 21 - 39
[2] Journal of Medicinal Chemistry, 2007, vol. 50, # 1, p. 40 - 64
[3] Chinese Chemical Letters, 2017, vol. 28, # 6, p. 1248 - 1251

[ 1535-75-7 ] Synthesis Path-Downstream 1~4

1
[ 1535-75-7 ]
[ 149125-30-4 ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 21 - 39
[2]Journal of Medicinal Chemistry,2007,vol. 50,p. 40 - 64
[3]Chinese Chemical Letters,2017,vol. 28,p. 1248 - 1251

2
[ 1535-75-7 ]
[ 175278-09-8 ]

Yield	Reaction Conditions	Operation in experiment
		1a. Preparation of 4-bromo-2-trifluoromethoxyaniline (formula (IIIa). 3462 g of acetic acid and 1700 g of 2-trifluoromethoxyaniline are placed at room temperature in a 10 1 lined glass reactor with 4 necks, outlet on bottom, thermostat with brine cryostat, provided with mechanical agitation, bubble condenser and thermometer; the mixture is subsequently cooled to 0-5C and 1894.26 g of NBS are added, maintaining the temperature at 0-50C. At the end of the reaction the mixture is brought back to room temperature and the acetic acid is eliminated by distillation. The residue is washed with water, the phases are separated, the organic phase is neutralised with NaHCCbeta and the phases are separated again, the inorganic phase is washed with water and the product indicated in the title is isolated. B.p. 115C/30 mmHg.
	With N-Bromosuccinimide; acetic acid; at 0 - 20℃;	To a solution of 2-(trifluoromethoxy)aniline (318A) (2.655 mg, 15 mmol) in acetic acid (6 mL) was added NBS (2.94 g, 16.5 mmol) at 0 C and stirred at room temperature overnight. It was concentrated under reduced pressure. The residue was diluted with ethyl acetate (100 mL), washed with water (30 mL) and brine (30 mL), dried over anhydrous sodium sulfate, concentrated, and purified with flash column chromatography on silica gel (ethyl acetate in petroleum ether, 20% v/v) to afford Compound 318B. LC-MS (ESI) m/z: 256 [M +H]+; 'H-NMR (CDCb, 400 MHz): d (ppm) 3.89 (s, 2H), 6.67 (d, J= 8.8 Hz, 1H), 7.18 (dd, J= 8.8, 2.4 Hz, 1H), 7.28 (d, J= 2.4 Hz, 1H).

Reference： [1]Patent: WO2007/107820,2007,A2 .Location in patent: Page/Page column 7
[2]Patent: WO2019/133770,2019,A2 .Location in patent: Paragraph 001669; 001670; 001671

3
[ 6964-21-2 ]
[ 1535-75-7 ]
2-(thiophen-3-yl)-N-[2-(trifluoromethoxy)phenyl]acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃;	General procedure: Acetamides (1a-1x, 1ab, 1ac and 1ba-1bc). To a solution of 2-phenylacetic acid (7.0mmol), 2-(trifluoromethoxy)aniline (7.7mmol) in anhydrous CH2Cl2 (25mL) were added EDCI (1.745g, 9.1mmol) and DMAP (256.6mg, 2.1mmol). The reaction mixture was stirred at room temperature overnight, diluted with HCl (1M) aqueous solution, and extracted with CH2Cl2 (3×25mL). The combined organic phase was washed with saturated NaHCO3 aqueous solution and brine, dried over anhydrous Na2SO4, and concentrated under vacuum. Purification by flash chromatography (Silica gel, petroleum ether: ethyl acetate=50: 1 as eluent) gave the corresponding 2-phenyl-N-[2-(trifluoromethoxy)phenyl]acetamide compound.

Reference： [1]Tetrahedron,2017,vol. 73,p. 3463 - 3477

4
[ 1798-06-7 ]
[ 1535-75-7 ]
2-(4-iodophenyl)-N-[2-(trifluoromethoxy)phenyl]acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃;	General procedure: Acetamides (1a-1x, 1ab, 1ac and 1ba-1bc). To a solution of 2-phenylacetic acid (7.0mmol), 2-(trifluoromethoxy)aniline (7.7mmol) in anhydrous CH2Cl2 (25mL) were added EDCI (1.745g, 9.1mmol) and DMAP (256.6mg, 2.1mmol). The reaction mixture was stirred at room temperature overnight, diluted with HCl (1M) aqueous solution, and extracted with CH2Cl2 (3×25mL). The combined organic phase was washed with saturated NaHCO3 aqueous solution and brine, dried over anhydrous Na2SO4, and concentrated under vacuum. Purification by flash chromatography (Silica gel, petroleum ether: ethyl acetate=50: 1 as eluent) gave the corresponding 2-phenyl-N-[2-(trifluoromethoxy)phenyl]acetamide compound.

Reference： [1]Tetrahedron,2017,vol. 73,p. 3463 - 3477

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Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Nomenclature of Ethers ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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