[ CAS No. 43141-66-8 ] {[proInfo.proName]}

Name: 43141-66-8|1-Chloro-4-(difluoromethyl)benzene|98%
Brand: Ambeed
SKU: A193017
Rating: 96 (29 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

DV 2D 3D

3d Animation Molecule Structure of 43141-66-8

Structure of 43141-66-8 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 43141-66-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 43141-66-8 ]

SDS Specification

Alternatived Products of [ 43141-66-8 ]

Product Details of [ 43141-66-8 ]

CAS No. :	43141-66-8	MDL No. :	MFCD20486161
Formula :	C₇H₅ClF₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNSMMYPOWHMIRS-UHFFFAOYSA-N
M.W :	162.56	Pubchem ID :	640451
Synonyms :

Calculated chemistry of [ 43141-66-8 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.52
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0529 mg/ml ; 0.000325 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.086 mg/ml ; 0.000529 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0399 mg/ml ; 0.000245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.17

Safety of [ 43141-66-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 43141-66-8 ]

* 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 [ 43141-66-8 ]
Downstream synthetic route of [ 43141-66-8 ]

[ 43141-66-8 ] Synthesis Path-Upstream 1~10

1
[ 104-88-1 ]
[ 43141-66-8 ]

Reference： [1] Journal of Fluorine Chemistry, 2001, vol. 111, # 2, p. 153 - 160
[2] Chemische Berichte, 1988, vol. 121, p. 1329 - 1340
[3] Synthesis, 1973, p. 787 - 789
[4] Patent: WO2009/121939, 2009, A2, . Location in patent: Page/Page column 58-59

2
[ 637-87-6 ]
[ 43141-66-8 ]

Reference： [1] Organic Letters, 2016, vol. 18, # 15, p. 3690 - 3693

3
[ 75-45-6 ]
[ 69519-09-1 ]
[ 43141-66-8 ]

Yield	Reaction Conditions	Operation in experiment
80 %Spectr.	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium carbonate; hydroquinone; [5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane In 1,4-dioxane at 110℃; for 48 h; Inert atmosphere; Sealed tube	General procedure: To a 25 ml sealed tube were added anhydrous K₂CO₃ (powder, 4.0 equiv.), hydroquinone (2.0 equiv.), Pd₂(dba)₃ (2.5 molpercent), Xantphos (7.5 molpercent) and ArB(OH)₂ (0.3 or 0.5 mmol) or Ar-Beg (0.3 or 0.5 mmol) under argon. A solution of ClCF₂H in 1,4-dioxane (2.0 M, 1.5 ml for 0.3 mmol scale or 2.5 ml for 0.5 mmol scale, 10 equiv.) and fresh distilled 1,4-dioxane (1.0 ml for 0.3 mmol scale or 2.5 ml for 0.5 mmol scale) were added subsequently. The sealed tube was screw capped and heated to 110 °C (oil bath). After stirring for 48 h, the reaction was cooled to room temperature and fluorobenzene (1.0 equiv.) was added. The yield was determined by ¹⁹F NMR before working up. The reaction mixture was then diluted with ethyl acetate, filtered through a pad of Celite and concentrated. The residue was purified with silica gel chromatography to provide the desired product.

Reference： [1] Nature Chemistry, 2017, vol. 9, # 9, p. 918 - 923

4
[ 106-47-8 ]
[ 43141-66-8 ]

Reference： [1] Organic Letters, 2014, vol. 16, # 22, p. 5984 - 5987

5
[ 106-39-8 ]
[ 43141-66-8 ]

Reference： [1] Organic Letters, 2018, vol. 20, # 17, p. 5340 - 5343

6
[ 637-87-6 ]
[ 1438388-96-5 ]
[ 43141-66-8 ]

Reference： [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 48, p. 12090 - 12094[2] Angew. Chem., 2012, vol. 124, # 48, p. 12256 - 12260,5

7
[ 106-39-8 ]
[ 395-01-7 ]
[ 43141-66-8 ]

Reference： [1] Journal of the American Chemical Society, 2014, vol. 136, # 11, p. 4149 - 4152

8
[ 106-39-8 ]
[ 1511-62-2 ]
[ 43141-66-8 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 38, p. 12543 - 12548[2] Angew. Chem., 2018, vol. 130, p. 12723 - 12728,6

9
[ 637-87-6 ]
[ 43141-66-8 ]
[ 369-54-0 ]

Reference： [1] Journal of the American Chemical Society, 2016, vol. 138, # 8, p. 2536 - 2539

10
[ 108-90-7 ]
[ 43141-66-8 ]

Reference： [1] Organometallics, 2015, vol. 34, # 12, p. 3065 - 3071

[ 43141-66-8 ] Synthesis Path-Downstream 1~23

1
[ 104-88-1 ]
[ 43141-66-8 ]

Yield	Reaction Conditions	Operation in experiment
	With diethylamino-sulfur trifluoride;methanol; In dichloromethane; at 20℃;Inert atmosphere;	Synthesis of compound 20 Diethylaminosulfur trifluoride (DAST) (1.48 mL; 12 mmol; 1.7 eq.) is added dropwise into a round-bottom flask under an inert atmosphere containing para- chlorobenzaldehyde j_9 (1 g; 7.1 mmol; 1 eq.) in dichloromethane (15 mL). A drop of anhydrous methanol is then added to the reaction medium in order to catalyze the <n="60"/>reaction. The mixture is stirred for 16 h at ambient temperature (88% conversion rate determined by gas chromatography (GC)), and then cooled to O0C, before to add a saturated aqueous sodium bicarbonate solution until the neutral state is reached. The mixture is then extracted with dichloromethane, dried over magnesium sulphate, filtered and distilled under low pressure (bp T = 40-480C; P = 61 mBar) to produce compound 20.20: C7H5ClF2 M = 162.56 g.mol"1NMR 19F (CDO1. 282.5 Mz): -110.79 (d, J= 56 Hz, 2F).Mass: (IE): 161-162-163-164 (M +).

Reference： [1]Journal of Fluorine Chemistry,2001,vol. 111,p. 153 - 160
[2]Chemische Berichte,1988,vol. 121,p. 1329 - 1340
[3]Organic Letters,2019,vol. 21,p. 1350 - 1353
[4]Synthesis,1973,p. 787 - 789
[5]Patent: WO2009/121939,2009,A2 .Location in patent: Page/Page column 58-59

2
[ 43141-66-8 ]
[ 114467-75-3 ]

Yield	Reaction Conditions	Operation in experiment
	With bromine; potassium carbonate; In tetrachloromethane; for 5h;Inert atmosphere; UV-irradiation; Reflux;	Synthesis of compound 21 Bromine (17 muL; 0.34 mmol; 1.1 eq.) is added to a quartz reactor under an inert atmosphere, which is surmounted by a mercury vapour UV lamp equipped with a cooling system, and which contains a solution of para-chloro (difluoromethyl) benzene20 (50 mg; 0.3 mmol; 1 eq.) in carbon tetrachloride (5 mL; distilled over P2O5) and potassium carbonate (0.212 g; 1.54 mmol; 5 eq.). The reaction medium is refluxed and is irradiated for 5 h (84% conversion rate determined by GC). The mixture is then filtered and concentrated. The product 2j_ is involved in the following step without purification.2h C7H4BrClF2 M = 241.46 g.mol"1NMR 19F (CDO1. 282.5 Mz): - 43.9 (s, 2F). Mass: (IE): (M +) 240-242-244.

Reference： [1]Chemische Berichte,1988,vol. 121,p. 1329 - 1340
[2]Patent: WO2009/121939,2009,A2 .Location in patent: Page/Page column 59

3
[ 43141-66-8 ]
[ 114467-91-3 ]