[ CAS No. 450412-29-0 ] {[proInfo.proName]}

Name: 450412-29-0|1-Bromo-3-fluoro-2-iodobenzene|97%
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SKU: A265408
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Quality Control of [ 450412-29-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 450412-29-0 ]

Product Details of [ 450412-29-0 ]

CAS No. :	450412-29-0	MDL No. :	MFCD07368675
Formula :	C₆H₃BrFI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FXEGEEUPPGLIIC-UHFFFAOYSA-N
M.W :	300.89	Pubchem ID :	2783127
Synonyms :

Calculated chemistry of [ 450412-29-0 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.82
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0145 mg/ml ; 0.0000483 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.04
Solubility :	0.276 mg/ml ; 0.000916 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.0103 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Safety of [ 450412-29-0 ]

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 [ 450412-29-0 ]

* 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 [ 450412-29-0 ]
Downstream synthetic route of [ 450412-29-0 ]

[ 450412-29-0 ] Synthesis Path-Upstream 1~3

1
[ 450412-29-0 ]
[ 50548-45-3 ]

Reference： [1] Patent: KR2016/28524, 2016, A,
[2] Patent: WO2016/198144, 2016, A1,
[3] Patent: WO2017/71791, 2017, A1,
[4] Patent: TW2017/31839, 2017, A,

2
[ 1073-06-9 ]
[ 450412-29-0 ]

Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 29, p. 8514 - 8515
[2] Journal of the American Chemical Society, 2008, vol. 130, # 2, p. 472 - 480
[3] Chemistry - A European Journal, 2015, vol. 21, # 44, p. 15534 - 15539
[4] Angewandte Chemie - International Edition, 2002, vol. 41, # 22, p. 4272 - 4274
[5] Advanced Synthesis and Catalysis, 2007, vol. 349, # 17-18, p. 2705 - 2713
[6] Organic Letters, 2004, vol. 6, # 10, p. 1589 - 1592
[7] Patent: WO2008/124575, 2008, A1, . Location in patent: Page/Page column 102
[8] Tetrahedron Letters, 2009, vol. 50, # 17, p. 1920 - 1923
[9] Patent: US2010/317697, 2010, A1, . Location in patent: Page/Page column 46-47
[10] Patent: WO2008/124582, 2008, A1, . Location in patent: Page/Page column 85-86
[11] Patent: WO2007/117560, 2007, A2, . Location in patent: Page/Page column 168
[12] Patent: WO2008/124577, 2008, A1, . Location in patent: Page/Page column 68

3
[ 65896-11-9 ]
[ 450412-29-0 ]

Reference： [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 5, p. 888 - 890

[ 450412-29-0 ] Synthesis Path-Downstream 1~88

1
[ 17933-03-8 ]
[ 450412-29-0 ]
[ 884512-78-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 12h;Heating / reflux;	Pd(Pli3P)4 in a 500-mL round-bottom flask under N2 atmosphere is treated sequentially with a solution of l-bromo-3-fluoro-2-iodo-benzene (30 g, 0.1 mol) in toluene (250 mL), a solution of 2N aq Na2CO3 (200 mL) and 3-methyl phenylboronic acid in ethanol (62 mL). This mixture is heated at reflux under N2 for 12 h, then cooled to rt. The mixture is partitioned between water and EtOAc. The combined organic layers are washed with brine, dried over MgSO4, evaporated and purified by column chromatography to give 6-bromo-2-fluoro-3'-methyl-biphenyl (12 g). 1HNMR (400MHz, CD3OD): 7.03 (m, 2H), 7.48-7.04 (m, 4H), 7.50 (d, IH).b) 6-Bromo-2-chloro-3 '-methyl-biphenyl
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; toluene; for 12h;Inert atmosphere; Reflux;	Pd(Ph3P)4 in a 500-mL round-bottom flask under N2 atmosphere was treated sequentially with a solution of <strong>[450412-29-0]1-bromo-3-fluoro-2-iodo-benzene</strong> (30 g, 0.1 mol) in toluene (250 mL), a solution of 2N aq Na2CO3 (200 mL) and 3-methyl phenylboronic acid in ethanol (62 mL). This mixture was heated at reflux under N2 for 12 h, then cooled to rt. The mixture was partitioned between water and EtOAc. The combined organic layers were washed with brine, dried over MgSO4, evaporated and purified by column chromatography to give 6-bromo-2-fluoro-3'-methyl-biphenyl (12 g). 1H NMR (400 MHz, CD3OD) delta ppm 7.03 (m, 2H), 7.48-7.04 (m, 4H), 7.50 (d, 1H).
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 12h;Inert atmosphere; Reflux;	Step 2. 6-Bromo-2-fluoro-3'-methylbiphenyl: Pd(Ph3P)4 in a 500-mL round- bottom flask under N2 atmosphere was treated sequentially with a solution of 1- bromo-3-fluoro-2-iodo-benzene (30 g, 0.1 mol) in toluene (250 mL), a solution of 2N aq Na2CO3 (200 mL) and 3-methyl phenylboronic acid in ethanol (62 mL). This mixture was heated at reflux under N2 for 12 h, then cooled to rt. The mixture was partitioned between water and EtOAc. The combined organic layers were washed with brine, dried over MgSO4, evaporated and purified by column chromatography to give 6-bromo-2-fluoro-3'-methyl-biphenyl (12 g). 1H NMR (400MHz, CD3OD): 7.03 (m, 2H), 7.48-7.04 (m, 4H), 7.50 (d, IH).

	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 12h;Heating / reflux;	Pd(Ph3P)4 in a 500-mL round-bottom flask under N2 atmosphere was treated sequentially with a solution of l -bromo-3-fluoro-2-iodo-benzene (30 g, 0.1 mol) in toluene (250 mL), a solution of 2N aq Na2CO3 (200 mL) and 3-methyl phcnylboronic acid in ethanol (62 mL). This mixture was heated at reflux under N2 for 12 h, then cooled to rt. The mixture was partitioned between water and EtOAc. The combined organic layers were washed with brine, dried over MgSO4, evaporated and purified by column chromatography to give 6-bromo-2-fluoro-3'- methyl-biphenyl (12 g). 1H NMR (400MHz, CD3OD): 7.03 (m, 2H), 7.48-7.04 (m, 4H), 7.50 (d, IH).
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 12h;Heating / reflux;	Pd(Ph3P)4 in a 500-mL round-bottom flask under N2 atmosphere was treated sequentially with a solution of l-bromo-3-fluoro-2-iodo-benzene (30 g, 0.1 mol) in toluene (250 mL), a solution of 2N aq Na2CO3 (200 mL) and 3-methyl phenylboronic acid in ethanol (62 mL). This mixture was heated at reflux under N2 for 12 h, then cooled to rt. The mixture was partitioned between water and EtOAc. The combined organic layers were washed with brine, dried over MgSO4, evaporated and purified by column chromatography to give 6-bromo-2-fluoro-3'-methyl-biphenyl (12 g). 1H NMR (400MHz, CD3OD): 7.03 (m, 2H), 7.48-7.04 (m, 4H), 7.50 (d, IH).

Reference： [1]Patent: WO2008/124575,2008,A1 .Location in patent: Page/Page column 102; 103
[2]Patent: US2010/317697,2010,A1 .Location in patent: Page/Page column 47
[3]Patent: WO2008/124582,2008,A1 .Location in patent: Page/Page column 85-86
[4]Patent: WO2007/117560,2007,A2 .Location in patent: Page/Page column 168
[5]Patent: WO2008/124577,2008,A1 .Location in patent: Page/Page column 68

2
[ 450412-29-0 ]
6'-fluoro-1,1'-biphenylene-2,2'-bis(dicyclohexylphosphane) [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2002,vol. 41,p. 4272 - 4274

3
[ 107-11-9 ]
[ 450412-29-0 ]
[ 866211-13-4 ]

Reference： [1]Angewandte Chemie - International Edition,2008,vol. 47,p. 888 - 890

4
[ 153782-96-8 ]
[ 450412-29-0 ]
[ 1142923-83-8 ]

Reference： [1]Tetrahedron Letters,2009,vol. 50,p. 1920 - 1923

5
[ 450412-29-0 ]
[ 1340478-62-7 ]

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 4045 - 4047

6
[ 450412-29-0 ]
[ 1316276-92-2 ]

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 4045 - 4047
[2]Patent: CN110467628,2019,A

7
[ 450412-29-0 ]
[ 1316276-94-4 ]

Yield	Reaction Conditions	Operation in experiment
45%		a. Under a nitrogen atmosphere, 30 g of 1-bromo-3-fluoro-iodobenzene is dissolved in 400 ml of anhydrous ether, and 40 ml of a 2.5 M n-butyl lithium solution is added dropwise at -78 C. After the addition, add 24g copper bromide, stirred at low temperature for one hour, then added 14g nitrobenzene, stirred overnight at room temperature, quenched the reaction with water, separated the liquid, dried the organic phase over anhydrous sodium sulfate, removed the solvent by rotary evaporation, and purified by column to obtain 7.83 g of white solid B1 with molecular structure formula, yield 45%;

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 4045 - 4047
[2]Patent: CN110467628,2019,A .Location in patent: Paragraph 0105-0106

8
[ 450412-29-0 ]
[ 1316276-93-3 ]

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 4045 - 4047
[2]Patent: CN110467628,2019,A

9
[ 450412-29-0 ]
[ 115980-44-4 ]

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 4045 - 4047
[2]Tetrahedron Letters,2011,vol. 52,p. 4045 - 4047
[3]Patent: CN110467628,2019,A

10
[ 450412-29-0 ]
[ 1342879-18-8 ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 11008 - 11016

11
[ 450412-29-0 ]
[ 1300117-87-6 ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 11008 - 11016

12
[ 450412-29-0 ]
[ 1300117-98-9 ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 11008 - 11016

13
[ 450412-29-0 ]
[ 1404115-53-2 ]