[ CAS No. 461432-23-5 ] 4-Bromo-1-chloro-2-(4-ethoxybenzyl)benzene

Cat. No.: A184470

2D 3D

Structure of 461432-23-5 * Storage: Sealed in dry,Room Temperature

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COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 461432-23-5 ]

Product Details of [ 461432-23-5 ]

CAS No. :	461432-23-5	MDL No. :	MFCD11042292
Formula :	C₁₅H₁₄BrClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUNCHZBITMUSRD-UHFFFAOYSA-N
M.W :	325.62	Pubchem ID :	9996449
Synonyms :

Calculated chemistry of [ 461432-23-5 ] Expand+

Safety of [ 461432-23-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 461432-23-5 ]

* 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 [ 461432-23-5 ]

[ 461432-23-5 ] Synthesis Path-Downstream 1~4

1
[ 461432-23-5 ]
[ 1461750-25-3 ]
C₄₂H₄₃ClO₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%		Take 112g of compound N-9 (0.347mol, 1.25eq) and 720ml of anhydrous tetrahydrofuran and stir, replace with nitrogen three times, cool down and control the temperature -80-75, and add 240ml 1.6M n-butyllithium n-hexane solution ( 0.347mol, 1.25eq), the dripping time is 2h, after dripping, keep stirring for 1h; continue to control the temperature -80-75, add dropwise the tetrahydrofuran solution of compound N-8 (120g compound N-8 (0.277mol, 1.0eq) dissolved in 240ml tetrahydrofuran), the dripping time is 2h, after dripping, keep stirring for 2h until TLC monitors that the reaction is complete (petroleum ether: ethyl acetate=6:1 as the developing solvent, and no compound N-8. Complete); Control the temperature to below -20C, add dropwise 600ml, 10wt% ammonium chloride aqueous solution, then return to 10C, extract with 1600ml dichloromethane, take the organic phase, wash with 1500ml saturated brine, and dry with anhydrous sodium sulfate , Concentrate under reduced pressure to no cuts to obtain 250 g of compound N-10-a, which is continuously cast in step S2 at a yield of 100%.

Reference： [1]Patent: CN112062742,2020,A .Location in patent: Paragraph 0012; 0039-0042; 0049-0053
[2]Monatshefte fur Chemie,2013,vol. 144,p. 1903 - 1910

2
[ 461432-23-5 ]
[ 1461750-25-3 ]
C₄₃H₄₅ClO₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a 250 mL of dry round-bottom flask, 6.51 g (20 mmol) of (2-chloro-5-bromophenyl) (4-ethoxyphenyl) methane and 60 mL of dry THF are added, and the magneton is added. After purging with nitrogen gas, the mouth of the round-bottom flask is sealed with a soft rubber plug. The flask is placed in a liquid nitrogen-ethanol system to cool to -78C, and stirred. 12.5 mL of n-butyl lithium solution with a concentration of 1.6 M (20 mmol n-butyl lithium) is added slowly with a injector, , and stirred for another half an hour at this temperature after the addition, and then the solution prepared by dissolving 8.65 g (20 mmol) of M-4 in 40 mL of dry THF is added slowly with a injector. After the addition, the reaction mixture is stirred for another 1 hour at this temperature. After which, at this temperature, the solution prepared by dissolving 4.81 g (50 mmol) of methanesulfonic acid in 20 mL of methanol is added slowly with a injector, , and stirred at room temperature for 12 hours after the addition. (0266) The reaction mixture is dumped into 400 mL of ice water, stirred, the pH value is adjusted to pH = 4-6 with saturated NaHCO3 solution, and extracted with 100 mL x 3 of dichloromethane. The organic phases are combined, washed with 0.1 mol/l aqueous NaCl solution, and dried with anhydrous sodium sulfate, evaporated to dryness on the rotary evaporator, and the resulting residue is the crude product of M-5. The crude product of M-5 is analyzed using electrospray ionization-mass spectrometry (ESI-MS), the mass-charge ratio of which is m/z = 693 ([M+H]+). Wherein, the crude product can be used for the next step of reaction without purification.

Reference： [1]Patent: EP2933250,2015,A1 .Location in patent: Paragraph 0264; 0265; 0266

3
[ 461432-23-5 ]
[ 67442-07-3 ]
2-chloro-1-(4-chloro-3-(4-ethoxybenzyl)phenyl)ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
98%		To a cold solution (-78?°C) of compound 15 (470?mg, 1.45?mmol) in dry THF (3?mL) 1.6?N solution of n-BuLi in hexanes (0.13?mL) was added dropwise. The mixture was stirred at this temperature for 45?min and to this mixture a solution of <strong>[67442-07-3]2-chloro-N-methoxy-N-methylacetamide</strong> (200?mg, 1.45?mmol) in dry THF (2?mL) was added dropwise at -78?°C. Stirring was continued for 3?h?at this temperature where the consumption of the starting material was checked by TLC. Saturated aqueous solution of NH4Cl (5?mL) was then added, followed by extraction with of DCM (3?*?8 mL). The combined organic layers ware dried over Na2SO4, the solvent was removed under reduced pressure and the residue was chromatographed on a silica gel column (hexane/ethyl acetate 12:1) to give product 16 (455?mg, 98percent) as a colorless oil. FTIR (neat film) 3033, 1702, 1629?cm-1. 1H NMR (500?MHz, CDCl3) delta 7.74 (d, J?=?2.0?Hz, 1H), 7.72 (dd, J?=?8.3, 2.0?Hz, 1H), 7.47 (d, J?=?8.3?Hz, 1H), 7.09 (d, J?=?8.6?Hz, 2H), 6.83 (d, J?=?8.6?Hz, 2H), 4.58 (s, 2H), 4.07 (s, 2H), 4.00 (q, J?=?7.0?Hz, 2H), 1.40 (t, J?=?7.0?Hz, 3H). 13C NMR (126 MHz, CDCl3) delta 190.2, 157.7, 140.4, 140.2, 132.8, 130.8, 130.2, 130.1, 129.9, 127.5, 114.7, 63.4, 45.8, 38.3, 14.7. LC-MS (ESI positive) m/z: 361 [M+K]+ HRMS m/e: C17H16KO2 [(M+K)+] calcd: 361.0159, found: 361.0156.

Reference： [1]Tetrahedron,2018,vol. 74,p. 5700 - 5708

4
[ 67-56-1 ]
[ 461432-23-5 ]
[ 1461750-25-3 ]
C₄₃H₄₅ClO₆ [ No CAS ]

Reference： [1]Patent: CN112062742,2020,A .Location in patent: Paragraph 0059-0061

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Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Nomenclature of Ethers • Preparation of Ethers • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reactions of Ethers • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

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Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.9
TPSA :	9.23 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.38 cm/s

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	5.5
Log Po/w (WLOGP) :	5.09
Log Po/w (MLOGP) :	5.01
Log Po/w (SILICOS-IT) :	5.54
Consensus Log Po/w :	4.94

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Log S (ESOL) :	-5.55
Solubility :	0.000911 mg/ml ; 0.0000028 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.45
Solubility :	0.00115 mg/ml ; 0.00000353 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.29
Solubility :	0.0000165 mg/ml ; 0.0000000507 mol/l
Class :	Poorly soluble

[ CAS No. 461432-23-5 ] 4-Bromo-1-chloro-2-(4-ethoxybenzyl)benzene

Quality Control of [ 461432-23-5 ]

Related Doc. of [ 461432-23-5 ]

Product Details of [ 461432-23-5 ]

Calculated chemistry of [ 461432-23-5 ] Expand+

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Lipophilicity

Druglikeness

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Application In Synthesis of [ 461432-23-5 ]

[ 461432-23-5 ] Synthesis Path-Downstream 1~4

Technical Information