[ CAS No. 53136-21-3 ]

Name: 53136-21-3|Benzyl(4-bromophenyl)sulfane|98%
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3d Animation Molecule Structure of 53136-21-3

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COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 53136-21-3 ]

Product Details of [ 53136-21-3 ]

CAS No. :	53136-21-3	MDL No. :	MFCD00028019
Formula :	C₁₃H₁₁BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNMPJRAVZAWQMD-UHFFFAOYSA-N
M.W :	279.20	Pubchem ID :	4191541
Synonyms :

Calculated chemistry of [ 53136-21-3 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.35
TPSA :	25.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	4.59
Log Po/w (MLOGP) :	5.08
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	4.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00372 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00371 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.28
Solubility :	0.000147 mg/ml ; 0.000000526 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Safety of [ 53136-21-3 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 53136-21-3 ]

* 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 [ 53136-21-3 ]
Downstream synthetic route of [ 53136-21-3 ]

[ 53136-21-3 ] Synthesis Path-Upstream 1~1

1
[ 201230-82-2 ]
[ 622-29-7 ]
[ 106-53-6 ]
[ 5335-84-2 ]
[ 27466-83-7 ]
[ 53136-21-3 ]

Reference： [1] Canadian Journal of Chemistry, 1986, vol. 64, p. 2010 - 2012

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Yield	Reaction Conditions	Operation in experiment
99%	With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0 - 23℃; for 5h;
98%	With dihydrogen peroxide In ethanol at 50℃; for 0.85h;
97%	With aluminium trichloride; 3-carboxypyridinium chlorochromate In acetonitrile for 0.0416667h; microwave irradiation;

97%	With dihydrogen peroxide In acetonitrile at 25℃; for 0.133333h;	General procedure for the preparation of sulfones General procedure: To a mixture of sulfide (1 mmol) and AgCeO2 (0.05 g) in2 cm3acetonitrile, 0.3 cm330% H2O2(3 equiv.) was added,and the mixture was stirred at room temperature until thecomplete consumption of sulfide (monitored by TLC). Aftercompletion of the reaction, 10 cm3acetonitrile was addedto the reaction mixture and the mixture heated for 10 minat 50 °C. After that, the catalyst was separated from thereaction mixture by filtration and the organic residue wasextracted with 20 cm3EtOAc, washed with 10 cm3distilledwater, dried over MgSO4,and recrystallized in a mixture ofEtOH and H2Oto obtain the pure product.
96%	With aluminium trichloride; butyltriphenylphosphonium dichromate In acetonitrile for 0.05h; microwave irradiation;
	With dihydrogen peroxide; acetic acid
	Multi-step reaction with 2 steps 1: Oxone(R) / acetone; H₂O / 0 °C 2: vanadyl acetylacetonate; (S)-C₁₃H₁₇I₂NO₂; H₂O₂ / CH₂Cl₂; H₂O / 1.67 h / 20 °C
	With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 20℃; for 4h;	Preparation of 1-(Benzylsulfonyl)-4-bromobenzene (8e) To a solution of 7e (0.131 g, 0.469 mmol) in DCM (2 mL) was added 3-chloroperoxybenzoic acid (0.231 g, 77% w/v, 1.03 mmol). The resulting mixture was stirred for 4 h at r.t. The reaction mixture was then basified with 1 N NaOH (5 mL) and extracted with EtOAc (3 x 20 mL). The combined organic extracts were dried over MgSO4, filtered, and concentrated. The resultant white solid (0.115 g, 79% yield) was used in the next step without further purification. 1H NMR (400 MHz, Methanol-d4) δ ppm 4.5 (s, 2H), 7.11-7.15 (m, 2H), 7.24-7.35 (m, 2H), 7.54 (d, J = 8.8 Hz, 2H), 7.70 (d, J = 8.8 Hz, 2H).

Yield	Reaction Conditions	Operation in experiment
100%	With dihydrogen peroxide; nitric acid In ethanol at 25℃; for 0.3h; chemoselective reaction;
97%	With basolite C₃₀₀; dihydrogen peroxide In acetonitrile at 30℃; for 1h; Green chemistry;
96%	With dihydrogen peroxide In ethanol at 50℃; for 0.233333h;

96%	With dihydrogen peroxide; trichlorophosphate In diethyl ether at 0℃; for 0.166667h;
95%	With aluminium trichloride; butyltriphenylphosphonium dichromate In acetonitrile for 0.0416667h; microwave irradiation;
95%	With trifluoromethylsulfonic anhydride; dihydrogen peroxide In ethanol at 20℃; for 0.25h;
95%	With urea hydrogen peroxide adduct In neat (no solvent, solid phase) at 20℃; for 0.583333h; Green chemistry;	2.3 General procedure for the oxidation reactions catalyzed by UHP/SSA General procedure: The solid reaction mixture containing the sulfide (1mmol), UHP (2mmol) and SSA (0.1g) were thoroughly mixed and the resulting mixture was stirred magnetically. The progress of the reaction was followed by TLC (eluent: n-hexane/ethyl acetate: 2:1). After completion of the reaction, CHCl3 (20mL) was added and the solid catalyst was removed by filtration. The filtrate was washed with water (15mL) and the extract was dried over MgSO4. After evaporation of the solvent, the crude product was purified by chromatography on silica gel (25-30mesh), eluting with ethyl acetate/n-hexane to give pure sulfoxides.
94%	With iron(III) chloride; urea hydrogen peroxide adduct In acetonitrile at 20℃; for 2.5h; Green chemistry;	2.2 General Procedure: Oxidation Reactions CatalyzedbyUHP/FeCl3 System inCH3CNasSolvent General procedure: In a 25 round-bottomed flask, to a solution a sulfide(1mmol) in CH3CN(10mL), UHP (1.5mmol) and FeCl3(1 mmol) were added successively and the mixture wasstirred magnetically at room temperature. The reaction progresswas followed by TLC (eluent: n-hexane/ethyl acetate:2:1). After completion of the reaction, the solvent wasremoved under vacuum and the residue was quenched byadding water (15mL), extracted with CH2Cl2(3 × 10mL).The combined organic layers were washed with water,dried over MgSO4and the solvent was removed in vacuum.The residue was purified by chromatography on silica gel(25-30 mesh), eluting with ethyl acetate/n-hexane to givepure sulfoxides.
93%	With aluminium trichloride; 3-carboxypyridinium chlorochromate In acetonitrile for 0.0333333h; microwave irradiation;
92%	With dihydrogen peroxide In acetonitrile at 20℃; for 0.75h; Green chemistry; chemoselective reaction;
90%	With dihydrogen peroxide In ethanol at 20℃; for 0.75h; Green chemistry;	General procedure for the oxidation of sulfides to the sulfoxides General procedure: The catalyst (0.010 g) was added to solution of sulfide (1 mmol) and H2O2 (0.5 mL) in ethanol (2 mL). The reaction mixture was stirred at room temperature, and the progress of the reaction was monitored by TLC (acetone:n-hexane, 2:8). After completion of the reaction, catalyst was separated by an external magnet and washed with ethyl acetate; next, the product was extracted with ethyl acetate (5 mL 9 4). The organic layer was dried over anhydrous Na2SO4 (1.5 g). Finally, the organic solvents were evaporated, and the corresponding sulfoxides were obtained in high to excellent yields (88-99%).
89%	With water; benzyltriphenylphosphonium tribromide In acetonitrile Reflux; chemoselective reaction;
83%	With 18-crown-6 ether; N-carbo-(-)-menthoxy-4-tolylsulfonimidoyl chloride In acetonitrile at 0 - 4℃; for 4h;
	With dihydrogen peroxide; acetic acid
	With oxone In water; acetone at 0℃;
95 %Chromat.	With 2,2,2-trifluoroethanol; dihydrogen peroxide at 20℃; for 0.5h; Green chemistry;	2.2. General procedure for the oxidation of sulfides to sulfoxides General procedure: In a round-bottomed flask (25 mL) equippedwith a magnetic stirrer,sulfide (1 mmol) was added to a reaction flask in the presence of4 mmol H2O2 (30%) and 0.02 g SBA-15 in 3 mL TFE and stirred atroom temperature for an appropriate time (Table 1). After completionof the reaction, TFE was separated from reaction mixture at 80 °C andreused for the next reactions. Then, the product was extracted from reactionmixturewith chloroformand then the final productwas obtainedby evaporating chloroform from sulfoxide (Fig. 4).
	With sodium periodate In ethanol; water

[ CAS No. 53136-21-3 ]

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