[ CAS No. 402-07-3 ] {[proInfo.proName]}

Name: 402-07-3|4-Bromo-3-methoxybenzotrifluoride|95%
Brand: Ambeed
SKU: A321332
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3d Animation Molecule Structure of 402-07-3

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Quality Control of [ 402-07-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 402-07-3 ]

SDS Specification

Alternatived Products of [ 402-07-3 ]

Product Details of [ 402-07-3 ]

CAS No. :	402-07-3	MDL No. :	MFCD04115974
Formula :	C₈H₆BrF₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQLLPTWRKUGXEN-UHFFFAOYSA-N
M.W :	255.03	Pubchem ID :	4991145
Synonyms :

Calculated chemistry of [ 402-07-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.64
TPSA :	9.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	4.63
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0389 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.115 mg/ml ; 0.000451 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0138 mg/ml ; 0.000054 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.48

Safety of [ 402-07-3 ]

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

Application In Synthesis of [ 402-07-3 ]

* 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.

Upstream synthesis route of [ 402-07-3 ]
Downstream synthetic route of [ 402-07-3 ]

[ 402-07-3 ] Synthesis Path-Upstream 1~5

1
[ 402-07-3 ]
[ 349-55-3 ]

Reference： [1] Journal of the American Chemical Society, 1952, vol. 74, p. 3011,3012

2
[ 402-07-3 ]
[ 7664-41-7 ]
[ 349-55-3 ]

Reference： [1] Journal of the American Chemical Society, 1952, vol. 74, p. 3011,3012

3
[ 402-05-1 ]
[ 74-88-4 ]
[ 402-07-3 ]

Reference： [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 26, p. 7658 - 7662[2] Angew. Chem., 2017, vol. 129, # 26, p. 7766 - 7770,5

4
[ 402-05-1 ]
[ 77-78-1 ]
[ 402-07-3 ]

Reference： [1] Journal of the American Chemical Society, 1951, vol. 73, p. 2375

5
[ 40161-54-4 ]
[ 124-41-4 ]
[ 402-07-3 ]

Reference： [1] Organometallics, 2013, vol. 32, # 16, p. 4516 - 4522

[ 402-07-3 ] Synthesis Path-Downstream 1~25

1
[ 402-07-3 ]
[ 349-55-3 ]

Reference： [1]Journal of the American Chemical Society,1952,vol. 74,p. 3011,3012

2
[ 402-07-3 ]
[ 448-36-2 ]

Reference： [1]Journal of the American Chemical Society,1951,vol. 73,p. 2375

3
[ 402-05-1 ]
[ 77-78-1 ]
[ 402-07-3 ]

Reference： [1]Journal of the American Chemical Society,1951,vol. 73,p. 2375

4
[ 402-07-3 ]
[ 7664-41-7 ]
sodium amide [ No CAS ]
[ 349-55-3 ]

Reference： [1]Journal of the American Chemical Society,1952,vol. 74,p. 3011,3012

5
[ 1450923-89-3 ]
[ 402-07-3 ]
[ 1450923-91-7 ]

Yield	Reaction Conditions	Operation in experiment
	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 20h;Inert atmosphere; Sealed tube;	A vial was charged with 6-bromo-N-(4-methoxybenzyl)-N-(thiazol-2-yl)- 3,4-dihydro-2H-benzo[b][l,4]oxazine-7-sulfonamide (107.43 mg, 0.216 mmol), l-bromo-2-methoxy-4-(trifluoromethyl)benzene (Sigma-Aldrich, St. Loius, MO, 193 mg, 0.757 mmol), Xantphos (25.04 mg, 0.043 mmol), Pd2(dba)3 (19.82 mg, 0.022 mmol), and cesium carbonate (212 mg, 0.649 mmol). The vessel was flushed with Ar (g), then 1,4-dioxane (2164 mu) was added. The vessel was sealed and placed in a 100 C heating bath for 20 h. The mixture was cooled to room temperature, diluted with EtOAc, and filtered through celite. The filtrate was concentrated, and the residue was purified by chromatgraphy on silica gel (12-g Redi-Sep Gold column, 0-50% EtO Ac/Heptane) to give 6-bromo-4-(2-methoxy-4- (trifluoromethyl)phenyl)-N-(4-methoxybenzyl)-N-(thiazol-2-yl)-3,4-dihydro-2H- benzo[b][l,4]oxazine-7-sulfonamide (67 mg, 0.100 mmol, 46.2 % yield) as a yellow foam: m/z (ESI) 670.2 (M+H)+

Reference： [1]Patent: WO2013/122897,2013,A1 .Location in patent: Page/Page column 279; 280

6
2′-(2-methoxy-4-(trifluoromethyl)benzoyl)-1′-tosyl-1′H-1,3′-bipyrrole-2-carbaldehyde [ No CAS ]
[ 402-07-3 ]
(2-(hydroxy(2-methoxy-4-(trifluoromethyl)phenyl)methyl)-1′-tosyl-1′H-1,3′-bipyrrol-2′-yl)(2-methoxy-4-(trifluoromethyl)phenyl)methanone [ No CAS ]
(2-(hydroxy(2-methoxy-4-(trifluoromethyl)phenyl)methyl)-1′-tosyl-1′H-1,3′-bipyrrol-2′-yl)bis (2-methoxy-4-(trifluoromethyl)phenyl)methanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%; 15%		To a solution of <strong>[402-07-3]1-bromo-2-methoxy-4-(trifluoromethyl)benzene</strong> (200 mg, 0.78 mmol) in dry THF (8 mL) at -78 C under N2 was slowly added N-BuLi (0.31 mL, 2.5 M in N-pentane, 0.78 mmol). After being stirred for 30 min, a solution of 28 (200 mg, 0.39 mmol) in dry THF (2 mL) was added slowly via a syringe. After the mixture was stirred at -78 C for 2 h, the reaction was quenched by addition of a saturated aqueous solution of NH4Cl (15 mL) and extracted with EtOAc (10 mL × 3). The combined organic layers were dried over anhydrous sodium sulfate, filtered and concentrated in vacuum. The residue was purified by flash column chromatography (15% EtOAc/petroleum ether, Rf = 0.2) to give 29 (150 mg, 56%) as a light yellow solid, 29A (42 mg, 15%) as a light yellow solid and recovered 28 (48 mg, 24%). mp for 29, 85.1-86.3 C; 1H NMR (400 MHz, CDCl3) delta 2.44 (s, 3H), 3.59 (br s, 3H), 3.84 (s, 3H), 4.12 (br s, 1H), 5.77 (br s, 1H), 6.17-6.32 (m, 3H), 6.49 (br s, 1H), 6.70 (br s, 1H), 6.83 (d, J = 7.6 Hz, 1H), 7.13 (br s, 1H), 7.21 (br s, 1H), 7.35-7.37 (m, 4H), 7.42 (d, J = 2.8 Hz, 1H), 7.92 (d, J = 8.0 Hz, 2H) ppm; 13C NMR (CDCl3, 100 MHz) delta 21.67, 55.75, 55.88, 67.96, 105.60, 105.64, 108.13, 108.03, 111.28, 116.78, 116.78, 116.78, 120.85, 120.85, 124.97, 126.20, 127.10, 127.30, 127.63, 127.63, 129.14, 129.14, 129.98, 129.98, 132.50, 132.56, 133.21, 133.45, 135.92, 145.38, 155.48, 157.01, 180.50 ppm; HRMS (M + Na+) calcd. for C33H26F6N2NaO6S 715.1313, found 715.1287; IR (KBr) 3444, 3137, 2923, 1668, 1562, 1447, 1361, 1180, 1014, 752, 668 cm-1.

Reference： [1]Marine Drugs,2013,vol. 11,p. 2927 - 2948

7
2-((tert-butyldimethylsilyloxy)methyl)-1′-tosyl-1′H-1,3′-bipyrrole-2′-carbaldehyde [ No CAS ]
[ 402-07-3 ]
(2-((tert-butyldimethylsilyloxy)methyl)-1′-tosyl-1′H-1,3′-bipyrrol-2′-yl)(2-methoxy-4-(trifluoromethyl) phenyl)methanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%		To a solution of <strong>[402-07-3]1-bromo-2-methoxy-4-(trifluoromethyl)benzene</strong> (69.0 mg, 0.27 mmol) in dry THF (4 mL) at -78 C under N2 was slowly added N-BuLi (0.11 mL, 2.5 M in N-pentane, 0.27 mmol). After being stirred for 30 min, a solution of 8 (50 mg, 0.11 mmol) in dry THF (1 mL) was added slowly via a syringe. The mixture was stirred for about 2 h and quenched by addition of a saturated aqueous NH4Cl (15 mL) solution, and extracted with EtOAc (10 mL × 3). The combined organic layers were dried over anhydrous sodium sulfate, filtered and concentrated in vacuum. The residue was purified by flash column chromatography (15% EtOAc/petroleum ether, Rf = 0.2) to give 25 (56 mg, 81%) as a pale brown solid. mp 34.7-36.7 C; 1H NMR (400 MHz, CDCl3) delta 0.001 (s, 3H), 0.07 (s, 3H), 0.83 (s, 9H), 2.41 (s, 3H), 2.94 (d, J = 4.0 Hz, 1H), 3.73 (s, 3H), 4.43 (d, J = 12.0 Hz, 1H), 4.75 (d, J = 12.0 Hz, 1H), 5.81-5.84 (m, 2H), 6.10 (t, J = 3.2 Hz, 1H), 6.34 (d, J = 3.6 Hz, 1H), 6.66 (dd, J = 3.6, 2.0 Hz, 1H), 6.99 (s, 1H), 7.18 (d, J = 8.0 Hz, 1H), 7.24 (d, J = 3.6 Hz, 1H), 7.30 (d, J = 8.0 Hz, 2H), 7.55 (d, J = 8.0 Hz, 1H), 7.85 (d, J = 8.4 Hz, 2H) ppm; 13C NMR (CDCl3, 100 MHz) delta -5.71, -5.67, 18.53, 21.56, 25.92, 25.92, 25.92, 53.27, 55.53, 62.79, 106.87, 106.91, 108.05, 108.43, 111.37, 117.21, 117.25, 121.56, 123.91, 126.96, 127.01, 127.35, 128.40, 129.44, 129.87, 134.75, 134.76, 135.81, 136.29, 145.17, 156.02 ppm; HRMS (M + Na+) calcd. for C31H37F3N2NaO5SSi 657.2042, found 657.2040; IR (KBr) 3383, 3146, 2956, 2929, 2857, 1734, 1594, 1465, 1415, 1377, 1329, 1241, 1175, 1123, 1032, 841, 778, 670 cm-1.
81%		Synthesis of (2-((tert-Butyldimethylsilyloxy)methyl)- 1 '-tosyl- 1 -1 ,3 '-bipyr rol-2 '-yl)(2- methoxy-4-(trifluoromethyl)phenyl)methanol (33). To a solution of l-bromo-2-methoxy-4-(trifiuoromethyl)benzene (690 mg, 0.27 mmol) in dry THF (4 mL) at -78 C under N2 was slowly added n-BuLi (0.11 mL, 2.5 M in n-pentane, 0.27 mmol). After being stirred for 30 min, a solution of 8 (50 mg, 0.11 mmol) in dry THF (1 mL) was added slowly via a syringe. The mixture was stirred for about 2 h and quenched by addition of a saturated aqueous NH4C1 (15 mL) solution and extracted with EtOAc (10 mL x 3). The combined organic layers were dried over anhydrous sodium sulfate, filtered and concentrated in vacuum. The residue was purified by flash column chromatography (15% EtO Ac/petroleum) to give 33 (56 mg, 81% yield) as a pale brown solid, mp 34.7- 36.7 C; 1H NMR (400 MHz, CDC13) delta 0.001 (s, 3H), 0.07 (s, 3H), 0.83 (s, 9H), 2.41 (s, 3H), 2.94 (d, J= 4.0 Hz, 1H), 3.73 (s, 3H), 4.43 (d, J= 12.0 Hz, 1H), 4.75 (d, J= 12.0 Hz, 1H), 5.81-5.84 (m, 2H), 6.10 (t, J= 3.2 Hz, 1H), 6.34 (d, J= 3.6 Hz, 1H), 6.66 (dd, J = 3.6, 2.0 Hz, 1H), 6.99 (s, 1H), 7.18 (d, J= 8.0 Hz, 1H), 7.24 (d, J= 3.6 Hz, 1H), 7.30 (d, J= 8.0 Hz, 2H), 7.55 (d, J= 8.0 Hz, 1H), 7.85 (d, J= 8.4 Hz, 2H) ppm; 13C NMR (CDC13, 100 MHz) delta -5.71, -5.67, 18.53, 21.56, 25.92, 25.92, 25.92, 53.27, 55.53, 62.79, 106.87, 106.91, 108.05, 108.43, 111.37, 117.21, 117.25, 121.56, 123.91, 126.96, 127.01, 127.35, 128.40, 129.44, 129.87, 134.75, 134.76, 135.81, 136.29, 145.17, 156.02 ppm; HRMS (M+Na+) calcd for CsiHsvFsNzNaOjSSi 657.2042, found 657.2040; IR (KBr) 3383, 3146, 2956, 2929, 2857, 1734, 1594, 1465, 1415, 1377, 1329, 1241, 1175, 1123, 1032, 841, 778, 670 cm"1.

Reference： [1]Marine Drugs,2013,vol. 11,p. 2927 - 2948
[2]Patent: WO2014/116634,2014,A1 .Location in patent: Page/Page column 41

8
[ 109-72-8 ]
[ 402-07-3 ]
2-lithium-5-trifluoromethyl-anisole [ No CAS ]