[ CAS No. 445-14-7 ] {[proInfo.proName]}

Name: 445-14-7|2-Amino-4-chlorobenzotrifluoride|98%
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SKU: A273417
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Quality Control of [ 445-14-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 445-14-7 ]

Product Details of [ 445-14-7 ]

CAS No. :	445-14-7	MDL No. :	MFCD08282771
Formula :	C₇H₅ClF₃N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXMFVMMXHKXSBI-UHFFFAOYSA-N
M.W :	195.57	Pubchem ID :	67963
Synonyms :

Calculated chemistry of [ 445-14-7 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.86
TPSA :	26.02 Å²

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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.159 mg/ml ; 0.000815 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.219 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0558 mg/ml ; 0.000285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Safety of [ 445-14-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 445-14-7 ]

* 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 [ 445-14-7 ]
Downstream synthetic route of [ 445-14-7 ]

[ 445-14-7 ] Synthesis Path-Upstream 1~5

1
[ 75-63-8 ]
[ 108-42-9 ]
[ 445-14-7 ]
[ 445-13-6 ]
[ 432-21-3 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 8, p. 2293 - 2299

2
[ 61350-00-3 ]
[ 445-14-7 ]

Reference： [1] ChemCatChem, 2018, vol. 10, # 5, p. 965 - 970

3
[ 438-39-1 ]
[ 445-14-7 ]

Reference： [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 25, p. 119
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 25, p. 119
[3] Patent: US2093115, 1936, ,

4
[ 75-63-8 ]
[ 108-42-9 ]
[ 445-14-7 ]
[ 445-13-6 ]
[ 432-21-3 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 8, p. 2293 - 2299

5
[ 75-63-8 ]
[ 108-42-9 ]
[ 445-14-7 ]
[ 445-13-6 ]
[ 432-21-3 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 8, p. 2293 - 2299

[ 445-14-7 ] Synthesis Path-Downstream 1~31

1
[ 438-39-1 ]
[ 445-14-7 ]

Reference： [1]Patent: DE672371,1935,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 25,p. 119

2
[ 17178-10-8 ]
[ 445-14-7 ]
[ 79-04-9 ]
2-Chloro-N-(5-chloro-2-trifluoromethyl-phenyl)-N-(2-methoxy-ethyl)-acetamide [ No CAS ]

Reference： [1]Patent: AT341509,1977,
Patent: DE2405479,1974,
Chem.Abstr.,1974,vol. 81

3
[ 75-63-8 ]
[ 108-42-9 ]
[ 445-14-7 ]
[ 445-13-6 ]
[ 432-21-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1990,p. 2293 - 2299

5
[ 445-14-7 ]
[ 1106313-72-7 ]

Yield	Reaction Conditions	Operation in experiment
		To a stirred solution of <strong>[445-14-7]2-(trifluoromethyl)-5-chloro-aniline</strong> (3.9 g, 19.5 mmol) in glacial acetic acid (120 ml) and conc. HCl (39 ml) is added sodium nitrite (1.39 g, 19.5 mmol) in water (16 ml). The reaction mixture is allowed to warm to room temperature and stirred for 3 hours, then added to a solution of SO2/AcOH/CuCl2/H2O (400 ml) (preparation of reagent described under Intermediate DI), and stirred at room temperature for 18 hours. The reaction mixture is poured onto ice/water (1.5 L), and extracted with EtOAc (3×300 ml). The combined organic layers are washed with 1N HCl and water, and dried (Na2SO4). Concentration in vacuo yields 5-Chloro-2-trifluoromethyl-benzenesulfonyl chloride.
663 mg		a) 5-chloro-2-(trifluoromethyl)benzene-1-sulfonyl Chloride Thionyl chloride (2 mL) was added dropwise to ice-cooled water (12 mL), and the mixture was stirred at 0 C. for 3 hr. To this solution was added copper(I) chloride (28 mg) to give solution A. To the ice-cooled concentrated hydrochloric acid (3 mL) was added <strong>[445-14-7]5-chloro-2-(trifluoromethyl)aniline</strong> (500 mg), and the mixture was stirred at 0 C. for 10 min. To the obtained mixture was added dropwise a solution of sodium nitrite (210 mg) in water (0.8 mL) at 0 C., and the mixture was stirred at 0 C. for 10 min. The obtained mixture was added dropwise to solution A at 0 C., and the mixture was stirred at 0 C. for 1 hr. To the reaction mixture was added water, and the mixture was extracted with ethyl acetate. The obtained organic layer was washed with water and saturated brine, dried over magnesium sulfate and concentrated to give the title compound (663 mg). 1H NMR (300 MHz, DMSO-d6) delta 7.56-7.64 (1H, m), 7.68-7.76 (1H, m), 8.04 (1H, d, J=2.4 Hz).

Reference： [1]Patent: US2009/239847,2009,A1 .Location in patent: Page/Page column 44
[2]Patent: US2019/169166,2019,A1 .Location in patent: Paragraph 0909; 0910

6
[ 445-14-7 ]
[ 1301158-71-3 ]

Reference： [1]Journal of Fluorine Chemistry,2011,vol. 132,p. 263 - 268

7
[ 445-14-7 ]
[ 1301158-73-5 ]

Reference： [1]Journal of Fluorine Chemistry,2011,vol. 132,p. 263 - 268

8
[ 445-14-7 ]
[ 76-05-1 ]
[ 1301158-62-2 ]

Reference： [1]Journal of Fluorine Chemistry,2011,vol. 132,p. 263 - 268

9
[ 1254781-51-5 ]
[ 445-14-7 ]
[ 1268356-15-5 ]

Reference： [1]Chinese Journal of Chemistry,2012,vol. 30,p. 2522 - 2532

10
[ 445-14-7 ]
[ 1099597-32-6 ]

Yield	Reaction Conditions	Operation in experiment
100%		Example 5 3-((5-chloro-2-(trifluoromethyl)phenyl)ethvnyl)-5-(l-(piperidin-4-yl)-lH-pyrazol-4- yl)-lH-pyrrolor2,3-b1pyridine Step 1) 2-bromo-4-chloro-l-(trifluoromethyl)benzene To a stirred solution of 40percent HBr (2.20 mL, 15.34 mmol) in 0 (2 mL) was added 2-amino-4- chlorobenzotrifluoride (0.50 g, 2.56 mmol) at 0 °C. Then a solution of sodium nitrite (0.21 g, 3.07 mmol) in H20 (2 mL) was added dropwise at 0 °C. The mixture was stirred at 0 °C for a further 0.5 hours, a solution of cuprous bromide (0.63 g, 4.35 mmol) in 40percent HBr (2.20 mL, 15.34 mmol) and H20 (3 mL) was added. The mixture was stirred at 75 °C for 3 hours, then cooled to rt, and extracted with EtOAc (40 mL x 4). The combined organic phases were washed with brine (80 mL x 2), dried over anhydrous Na2S04 and concentrated in vacuo to give the title compound as a yellow liquid (0.76 g, 100percent). GC -MS: 257.9.
100%		40percent HBr (2.20 mL, 15.34 mmol) was dissolved in H2O (2 mL), then at 0 ° C,2-Amino-4-chlorobenzotrifluoride (0.50 g, 2.56 mmol) was added to the reaction mixture, followed by 0 ° C,An aqueous solution of sodium nitrite (sodium nitrite (0.21 g, 3.07 mmol) dissolved in 2 mL of water) was added dropwise to the reaction mixture.After the reaction solution was stirred at 0 ° C for half an hour, additional cuprous bromide (0.63 g, 4.35 mmol) of 40percent HBr (2.20 mL, 15.34 mmol) andA mixed solution of H2O (3 mL).The reaction solution was stirred at 75 ° C for 3 hours, and then cooled to room temperature.It was then extracted with ethyl acetate (40 mL x 4).The combined organic phases were washed with brine (80 mL x 2).Dry with anhydrous Na2SO4,The title compound was obtained as a yellow liquid after concentration under reduced pressure.(0.76g, 100percent).

Reference： [1]Patent: WO2014/89280,2014,A1 .Location in patent: Page/Page column 57
[2]Patent: CN103833753,2017,B .Location in patent: Paragraph 0420; 0422; 0423

11
[ 61350-00-3 ]
[ 445-14-7 ]

Reference： [1]ChemCatChem,2018,vol. 10,p. 965 - 970

12
N-(5-chloro-2-(trifluoromethyl)phenyl)picolinamide [ No CAS ]
[ 445-14-7 ]

Reference： [1]ChemCatChem,2018,vol. 10,p. 965 - 970

13
[ 445-14-7 ]
C₉H₅ClF₃NO₃ [ No CAS ]