855836-62-3|2-Bromo-3-chlorophenol| Ambeed

Size	Price	VIP Price	US Stock	Global Stock	In Stock
{[ item.pr_size ]}		Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

{[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

Quality Control of [ 855836-62-3 ] Purity: 98% SDS Specification

COA

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

NMR

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

CNMR

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

HPLC

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

LC-MS

Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.

1-2 Day Shipping
High Quality
Technical Support

Product Details of [ 855836-62-3 ]

CAS No. :	855836-62-3
Formula :	C₆H₄BrClO
M.W :	207.45
SMILES Code :	OC1=C(Br)C(Cl)=CC=C1
MDL No. :	MFCD04037216
Boiling Point :	No data available
InChI Key :	SJFAAIBDKRBLMN-UHFFFAOYSA-N
Pubchem ID :	12175703

Safety of [ 855836-62-3 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 855836-62-3 ] Show Less

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	1.0
Molar Refractivity	41.18
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	20.23 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.09
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.89
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.81
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.84
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.7
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.66

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.44
Solubility	0.0753 mg/ml ; 0.000363 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.97
Solubility	0.22 mg/ml ; 0.00106 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.3
Solubility	0.105 mg/ml ; 0.000506 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.51 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.43

Application In Synthesis of [ 855836-62-3 ]

* 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.

Downstream synthetic route of [ 855836-62-3 ]

[ 855836-62-3 ] Synthesis Path-Downstream 1~27

1
[ 108-43-0 ]
[ 855836-62-3 ]

References: [1]Journal of the Chemical Society,1930,p. 1419,1423.
[2]Journal of Organic Chemistry,2005,vol. 70,p. 6548 - 6551.

2
[ 67-66-3 ]
[ 855836-62-3 ]
[ 872274-09-4 ]
3-bromo-2-chloro-4-hydroxy-benzaldehyde [ No CAS ]

References: [1]Journal of the Chemical Society,1928,p. 2276.

3
[ 855836-62-3 ]
2-bromo-3-chloro-4-nitro-phenol [ No CAS ]
2-bromo-3-chloro-6-nitro-phenol [ No CAS ]

References: [1]Journal of the Chemical Society,1930,p. 1419,1423.

4
[ 855836-62-3 ]
[ 77-78-1 ]
2-bromo-3-chloro-anisole [ No CAS ]

References: [1]Journal of the Chemical Society,1930,p. 1419,1423.

5
[ 108-43-0 ]
[ 40979-03-1 ]
[ 13659-23-9 ]
[ 13631-21-5 ]
[ 855836-62-3 ]

References: [1]Journal of Organic Chemistry,1997,vol. 62,p. 4504 - 4506.
[2]Tetrahedron,2007,vol. 63,p. 4959 - 4967.

6
[ 108-43-0 ]
[ 89284-48-0 ]
[ 13659-23-9 ]
[ 13631-21-5 ]
[ 855836-62-3 ]

References: [1]Journal of Organic Chemistry,1997,vol. 62,p. 4504 - 4506.
[2]Journal of Organic Chemistry,1997,vol. 62,p. 4504 - 4506.
[3]Journal of Organic Chemistry,1997,vol. 62,p. 4504 - 4506.
[4]Tetrahedron,2007,vol. 63,p. 4959 - 4967.
[5]Tetrahedron,2007,vol. 63,p. 4959 - 4967.

7
[ 855836-62-3 ]
[ 7697-37-2 ]
[ 64-19-7 ]
2-bromo-3-chloro-4-nitro-phenol [ No CAS ]
2-bromo-3-chloro-6-nitro-phenol [ No CAS ]

References: [1]Journal of the Chemical Society,1930,p. 1419,1423.

8
[ 863870-78-4 ]
[ 855836-62-3 ]

References: [1]Journal of Organic Chemistry,2005,vol. 70,p. 6548 - 6551.
[2]Journal of Organic Chemistry,2011,vol. 76,p. 3416 - 3437.

9
[ 108-43-0 ]
[ 13659-23-9 ]
[ 13631-21-5 ]
[ 855836-62-3 ]

References: [1]Tetrahedron,2007,vol. 63,p. 4959 - 4967.
[2]Tetrahedron,2007,vol. 63,p. 4959 - 4967.

10
[ 159390-33-7 ]
[ 855836-62-3 ]

References: [1]Journal of Organic Chemistry,2005,vol. 70,p. 6548 - 6551.
[2]Journal of Organic Chemistry,2011,vol. 76,p. 3416 - 3437.

11
[ 7462-74-0 ]
[ 855836-62-3 ]
[ 1287791-67-6 ]

References: [1]Journal of Organic Chemistry,2011,vol. 76,p. 3416 - 3437.

12
[ 855836-62-3 ]
[ 1287791-76-7 ]

References: [1]Journal of Organic Chemistry,2011,vol. 76,p. 3416 - 3437.

13
[ 855836-62-3 ]
[ 96558-73-5 ]

References: [1]Journal of Organic Chemistry,2011,vol. 76,p. 3416 - 3437.

14
[ 65094-22-6 ]
[ 855836-62-3 ]
2-bromo-1-chloro-3-(difluoromethoxy)benzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	With potassium hydroxide; In water; acetonitrile; at -78 - 20℃; for 16.3333h;Inert atmosphere;	To a co?d (-780) souton of 2-bromo-3-choropheno (1.0 g, 4.8 mmo) and potassium hydroxide (5.4 g, 96.4 mmo) nacetonftre (40 mL) and water (40 mL) was added dethy(bromodWuoromethy)phosphonate (1.7 mL, 9.6 mmo) at once. After 20 rnnutes the reacton mixture was warmed to rt and sUrred for 16 h. The mixture was then dHuted w[thwater and extracted with EtOAc (x 3). The combined organic extracts were diled over Na2SO4 and concentrated to obtain the product as an o (1.2 g, 87% yed), which was used drecUy n the next reaction. 1H NMR (500 MHz, CDC3) 5 738 7.33 (m, I H), 730 7.23 (m, IH), 7.13 (rn, J = 8.3, 1,1 Hz, I H), 6.54 (t, J = 73.1 Hz, IH).

References: [1]Patent: WO2016/176463,2016,A1 .Location in patent: Page/Page column 106; 107.

15
[ 4333-56-6 ]
[ 855836-62-3 ]
2-bromo-1-chloro-3-cyclopropoxybenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With potassium carbonate; In N,N-dimethyl-formamide; at 150℃; for 0.5h;Inert atmosphere; Microwave irradiation;	A mixture of 2-brorno-3-choropheno(200 mg, 0.96 mmo), bromocyciopropane (96 uL, 1.2 mmo), and potassium carbonate(138 mg, 0.96 mmofl in DMF (1.0 mL) was heated at 150 C in a microwave oven for 30minutes. The reaction mixture was cooed to rt, diuted with water, and extracted with EtOAc (x2). The organc extracts were dried (Na2SO4), ifitered and concentrated in vacuoto obtain the desred product as an o (180 rng, 75%). ?H NMR (400 MHz, DMSO-d6): 57.46 7.31 (m, 2H), 7.27 - 7.18 (dd, J = 7,7, 1.7 Hz, I H), 4.04 3.91 (m, I H), 0.91 0.79(m, 2H), 0.78 - 0.63 (m, 2H).

References: [1]Patent: WO2016/176449,2016,A1 .Location in patent: Page/Page column 137; 138.

16
1,1'-di-tert-butoxy-N,N-dimethylmethanamine [ No CAS ]
[ 855836-62-3 ]
2-bromo-1-(tert-butoxy)-3-chlorobenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
34%	In toluene; at 80℃; for 24h;Inert atmosphere;	To a sdution of 2-bromo-3-choropheno (250 mg, 1.2 mmd) n tduene (2.0 rnL) was added 1,1-d-tert-butoxy-NN-dmethyrnethananne (1 .6 mL, 6.5 mmd), and the mixture was heated at 80 C for 24 h.The reaction rnxture was then coded to rt, duted with EtOAc, and washed wfth I MNaOH, The organic ayer was dred over Na2SO4, fHtered, and concentrated. Purflcation(FCC, SO2; 0- 10% EtOAc/ hexanes) afforded the title compound as a cdoress o (106 mg, 34% yed). 1H NMR (400 MHz, CDC3) 37.19 (m, 2H), 7.04-6,97 (m, IH), 1.459H),

References: [1]Patent: WO2016/176449,2016,A1 .Location in patent: Page/Page column 149; 150.

17
[ 75-30-9 ]
[ 855836-62-3 ]
2-bromo-1-chloro-3-isopropoxybenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%	With caesium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 20℃; for 4h;Inert atmosphere;	A mixture of 2-bromo-3-choropheno(200 mg, 0.96 mmo), 2-iodopropane (0.24 mL, 2.4 mmo), cesium carbonate (628 mg, 1.9 mmofl, and potassium iodide (20 mg, 0.12 mmoF) in DMF (1.0 mL) was stirred at rtfor4h.The reaction mixture was duted with water, and extracted w[th EtOAc (x2). The organic extracts were dried (Na2504), fi[tered and concentrated in vacuo to obtain the desired product as an oi which was used without further purification (230 mg, 96%). 1H NMR (500 MHz, DMSO-d): 37.37 7.29 (m, IH), 7.18 (dd, J= 8.1, 1.3 Hz, IH), 7.13 7.07 (m, IH), 4.74 -4.65 (m, I H), 0.91 - 0.79 (m, 2H), 1.20 (d, J = 6.0 Hz, 6H).

References: [1]Patent: WO2016/176449,2016,A1 .Location in patent: Page/Page column 138.

18
[ 855836-62-3 ]
3-chloro-2-piperazin-1-ylphenol [ No CAS ]