[ CAS No. 636-28-2 ] {[proInfo.proName]}

Name: 636-28-2|1,2,4,5-Tetrabromobenzene|98%
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SKU: A248034
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3d Animation Molecule Structure of 636-28-2

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COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 636-28-2 ]

Product Details of [ 636-28-2 ]

CAS No. :	636-28-2	MDL No. :	MFCD00000063
Formula :	C₆H₂Br₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCKHVNQHBOGZER-UHFFFAOYSA-N
M.W :	393.70	Pubchem ID :	12486
Synonyms :

Calculated chemistry of [ 636-28-2 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.24
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	5.13
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	5.21
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	4.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.96
Solubility :	0.000435 mg/ml ; 0.0000011 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00525 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000728 mg/ml ; 0.00000185 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.98

Safety of [ 636-28-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 636-28-2 ]

* 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 [ 636-28-2 ]
Downstream synthetic route of [ 636-28-2 ]

[ 636-28-2 ] Synthesis Path-Upstream 1~5

1
[ 552-16-9 ]
[ 7732-18-5 ]
[ 7726-95-6 ]
[ 636-28-2 ]
[ 610-71-9 ]
[ 603-78-1 ]

Reference： [1] Chemische Berichte, 1881, vol. 14, p. 1168,1170

2
[ 557-21-1 ]
[ 636-28-2 ]
[ 712-74-3 ]

Reference： [1] Synlett, 2008, # 15, p. 2287 - 2290

3
[ 636-28-2 ]
[ 120-12-7 ]
[ 477-75-8 ]

Reference： [1] European Journal of Organic Chemistry, 2012, # 33, p. 6586 - 6593

4
[ 636-28-2 ]
[ 13214-70-5 ]

Reference： [1] Tetrahedron, 1986, vol. 42, # 6, p. 1641 - 1654
[2] Angewandte Chemie - International Edition, 2015, vol. 54, # 41, p. 12163 - 12166[3] Angew. Chem., 2015, vol. 127, p. 12331 - 12334,4
[4] Patent: KR101667369, 2016, B1,
[5] Chemistry - A European Journal, 2017, vol. 23, # 21, p. 5104 - 5116

5
[ 552-16-9 ]
[ 7732-18-5 ]
[ 7726-95-6 ]
[ 636-28-2 ]
[ 610-71-9 ]
[ 603-78-1 ]

Reference： [1] Chemische Berichte, 1881, vol. 14, p. 1168,1170

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Yield	Reaction Conditions	Operation in experiment
87%	With bromine; iron In chloroform at 20 - 60℃; for 72h;
83%	With bromine In tetrachloromethane 40 deg C; reflux, 12 h;
	With sulfur dioxide; bromine; nitric acid at 200℃;

Yield	Reaction Conditions	Operation in experiment
80%	With iron(III) chloride; bromine In chloroform at 0 - 45℃;
44%	With bromine; aluminium In tetrachloromethane at 60℃; for 3.5h; Cooling with ice;
	With bromine; iron(III) chloride

Yield	Reaction Conditions	Operation in experiment
96%	With n-butyllithium In hexane; toluene at -25℃; for 3h;
86%	With n-butyllithium In toluene at -78 - 20℃; Inert atmosphere;
84.8%	With n-butyllithium In hexane; toluene at -15 - 20℃; for 0.25h;

74%	With n-butyllithium In hexane; toluene at -23 - 20℃; Inert atmosphere;
70%	With n-butyllithium In hexane; toluene at -78℃; for 2h;
70%	With n-butyllithium In hexane; toluene at -23 - 20℃; Inert atmosphere;
66.4%	With n-butyllithium In hexane; toluene at -15 - 20℃; Inert atmosphere;
50%	With n-butyllithium In hexane; toluene at -30 - 20℃;	96.1 Step 1: Step 1: Into a 1-L 3-necked round-bottom flask, was placed a mixture of 1,2,4,5-tetrabromobenzene (100.0 g, 254.00 mmol. 1.00 equiv), toluene (500 mL) and furan (35.4 g,2.00 equiv) with stirring at -30 °C, followed by the drop-wise addition of n-BuLi (112 mL,2.5 M in hexane, 279.40 mmol, 1.10 equiv). The resulting mixture was allowed to warm up toroom temperature and stirred for 30 mm. then it was quenched by the addition of water (20mL). The mixture was then washed with 500 mL of H20. The water layer was extracted withx 300 mL of ethyl acetate. The combined organic layers were dried over anhydrous sodium sulfate, concentrated under vacuum and purified by silica gel column chromatography eluting with ethyl acetate/petroleum ether (1/10) to afford 38.5 g (50°/b) of 4,5-dibromo-1 1-oxatricyclo[6, 2,1,0271 -undeca-2,4,6,9-tetraene as a yellow solid.
48%	With n-butyllithium In hexane; toluene at -20 - 20℃; Inert atmosphere;
34%	With n-butyllithium In hexane; toluene at -78 - 20℃;
	With n-butyllithium In hexane; toluene at -23℃; for 3h;
	With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1.5h; Inert atmosphere;
6 g	With n-butyllithium In hexane; toluene at -23 - 20℃; for 6.5h; Inert atmosphere;
	With n-butyllithium In tetrahydrofuran; hexane at -78℃; Inert atmosphere; Schlenk technique;
5.05 g	With n-butyllithium In hexane; toluene at -30 - 20℃; for 4h; Inert atmosphere;

[ CAS No. 636-28-2 ] {[proInfo.proName]}

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