342-25-6|(2-Fluorophenyl)(4-fluorophenyl)methanone| Ambeed

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Quality Control of [ 342-25-6 ] Purity: 98% SDS Specification

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Product Details of [ 342-25-6 ]

CAS No. :	342-25-6
Formula :	C₁₃H₈F₂O
M.W :	218.20
SMILES Code :	FC1=CC=C(C=C1)C(=O)C1=C(F)C=CC=C1
MDL No. :	MFCD00000319
Boiling Point :	No data available
InChI Key :	LKFIWRPOVFNPKR-UHFFFAOYSA-N
Pubchem ID :	67651

Safety of [ 342-25-6 ]

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

Computational Chemistry of [ 342-25-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	16
Num. arom. heavy atoms	12
Fraction Csp3	0.0
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	56.23
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	17.07 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.37
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	3.52
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	4.04
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.	3.8
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	4.21
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.59

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.83
Solubility	0.032 mg/ml ; 0.000147 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.	-3.56
Solubility	0.0598 mg/ml ; 0.000274 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	-5.43
Solubility	0.000813 mg/ml ; 0.00000372 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately 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.	-5.13 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<2.0
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)	1.72

Application In Synthesis of [ 342-25-6 ]

* 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 [ 342-25-6 ]
Downstream synthetic route of [ 342-25-6 ]

[ 342-25-6 ] Synthesis Path-Upstream 1~5

1
[ 352-13-6 ]
[ 393-52-2 ]
[ 342-25-6 ]

Yield	Reaction Conditions	Operation in experiment
72%	at 25℃; for 1 h;	General procedure: 2-Fluorobenzoyl chloride (6 mmol, 1.0 eq) in 2-methyltetrahydrofuran (15 mL) and Compound 2 (9 mmol,1.5 eq) of 2-methyltetrahydrofuran solution (15 mL) passed through material channels A and B, respectively, via metering pumps P1, P2.Mixing into a mixing module M having a preset temperature of 25 ° C at a flow rate of 1 mL/min,After staying in the reaction module L for 1 h,The reaction solution flows out from the outlet D.The reaction liquid flowing out from the outlet D was collected in a 1 mol/L hydrochloric acid solution.Quenched by stirring,Saturated saline solution,Dry over anhydrous sodium sulfate,Post-treatment by concentration, column chromatography, etc.Compound 5 was obtained.

References: [1] Patent: CN108409516, 2018, A, . Location in patent: Paragraph 0049-0052.
[2] Journal of the American Chemical Society, 1947, vol. 69, p. 662.

2
[ 1765-93-1 ]
[ 446-52-6 ]
[ 342-25-6 ]

Yield	Reaction Conditions	Operation in experiment
98%	With potassium phosphate; palladium diacetate In water; methyl cyclohexane for 8 h; Reflux	Method of the present embodiment provides a 2,4 ′-difluorobenzophenone and preparation method thereof, as follows: in a 1000 ml round bottom flask The bottle was added sequentially o-fluoro benzaldehyde 124 g of 4-fluorophenylboronic acid and 140 g of potassium phosphate, 106 grams, 1.12 g of palladium acetate, then adding 500 ml of methyl cyclohexane and 100 ml of water and heated to reflux for 8 hours., sequentially passes through filtering, layering, washing with water, removing the solvent to obtain the product., 2,4 '-difluorobenzophenone 214 g, 98percent yield.

References: [1] Patent: CN104230691, 2016, B, . Location in patent: Paragraph 0028-0029.

3
[ 462-06-6 ]
[ 393-52-2 ]
[ 342-25-6 ]

References: [1] Tetrahedron Letters, 2009, vol. 50, # 4, p. 446 - 447.
[2] Journal of the American Chemical Society, 1947, vol. 69, p. 662.
[3] Russian Chemical Bulletin, 2001, vol. 50, # 7, p. 1208 - 1213.

4
[ 462-06-6 ]
[ 403-43-0 ]
[ 345-71-1 ]
[ 342-25-6 ]
[ 345-92-6 ]

References: [1] Chemical Communications, 2004, # 12, p. 1368 - 1369.

5
[ 56-23-5 ]
[ 462-06-6 ]
[ 342-25-6 ]
[ 345-92-6 ]

References: [1] Russian Chemical Bulletin, 2001, vol. 50, # 7, p. 1208 - 1213.

[ 342-25-6 ] Synthesis Path-Downstream 1~35

1
[ 342-25-6 ]
[ 1937-19-5 ]
4,2'-Difluor-benzophenon-guanylhydrazon [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1969,vol. 12,p. 21 - 25.

2
[ 342-25-6 ]
[ 132287-51-5 ]

References: [1]European Journal of Medicinal Chemistry,1990,vol. 25,p. 557 - 568.

3
[ 462-06-6 ]
[ 403-43-0 ]
[ 345-71-1 ]
[ 342-25-6 ]
[ 345-92-6 ]

References: [1]Chemical Communications,2004,p. 1368 - 1369.

4
[ 342-25-6 ]
(R)-2-fluorophenyl-4'-fluorophenylmethanol [ No CAS ]
(S)-2-fluorophenyl-4'-fluorophenylmethanol [ No CAS ]

References: [1]Organic Letters,2006,vol. 8,p. 3025 - 3027.
[2]Advanced Synthesis and Catalysis,2019,vol. 361,p. 1859 - 1865.

5
[ 342-25-6 ]
4-<<2-(2-fluorophenyl)-2-(4'-fluorophenyl)>-ethyl>-1-tritylimidazole [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,1990,vol. 25,p. 557 - 568.

6
[ 342-25-6 ]
[ 106147-66-4 ]

References: [1]European Journal of Medicinal Chemistry,1990,vol. 25,p. 557 - 568.

7
[ 342-25-6 ]
[ 153877-53-3 ]

Yield	Reaction Conditions	Operation in experiment
97.8%	With sodium tetrahydroborate; In ethanol; at 20℃; for 2h;	(1) (2-Fluorophenyl)(4-fluorophenyl)methanol To a solution (100 ML) of <strong>[342-25-6]2,4'-difluorobenzophenol</strong> (10.0 g, 45.8 mmol) in ethanol was added sodium borohydride (867 mg, 22.9 mmol), the mixture was stirred at room temperature for 2 hours, and the solvent was distilled off under reduced pressure.. The residue was poured into water, and was extracted with ethyl acetate.. The extracted solution was washed with water, was dried with anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure, to obtain the titled compound as oil. 9.88 g (97.8%) 1H-NMR (CDCl3) delta; 2.32 (1H, d, J = 4.0 Hz), 5.83 (1H, d, J = 4.0 Hz), 6.95 to 7.53 (8H, m)

References: [1]Patent: EP1437344,2004,A1 .Location in patent: Page 42.
[2]Bioorganic Chemistry,2019,vol. 92.

Yield	Reaction Conditions	Operation in experiment
88%		EXAMPLE 5 The reaction was carried out as in Example 1 with the following compounds and under the following conditions: 19.2 g (yield: 88percent) of a mixture of raw 4,4'-difluoro- and 2,4'-difluorobenzophenone was recovered.
		P.m.r. spectrum: (CDCl3 /TMS): 5.35 (1H: singlet); 5.63 (1H: singlet); 6.75-7.45 (8H: aromatic complex). The 2,4'-difluorobenzophenone used in this Example was obtained by a Friedel-Crafts reaction between fluorobenzene and 2-fluorobenzoyl chloride using an aluminium chloride catalyst.
		...presented by the following formula (4) which can respectively correspond to the formula (1) can be obtained.(D) Fluorine substituted aromatic compound represented by the formula (4) corresponding to the hydroxy compound wherein X1 is a substituent of the group (a) in the formula(1):...4-trichloromethoxy-4'-fluorodiphenylether,4-methylsulfonyl-4'-fluorodiphenylether,4-phenylsulfonyl-4'-fluorodiphenylether,2,2'-difluorobenzophenone, 2,3'-difluorobenzophenone,2,4'-difluorobenzophenone, 3,3'-difluorobenzophenone,3,4'-difluorobenzophenone, 4,4'-difluorobenzophenone,4-methyl-4'-fluorobenzophenone, 4-methoxy-4'-fluorobenzophenone,4-phenyl-4'-fluorobenzophenone, 4-nitro-4'-fluorobenzophenone,...

9
[ 342-25-6 ]
[ 1745-81-9 ]
2,4'-bis[o-(1-propenyl)phenoxy]benzophenone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1-methyl-pyrrolidin-2-one; potassium carbonate; In water; toluene;	EXAMPLE 10 Synthesis of 2,4'-bis[o-(1-propenyl)phenoxy]benzophenone o-Allylphenol (245.6 g), <strong>[342-25-6]2,4'-difluorobenzophenone</strong> (200 g), potassium carbonate (187.4 g), dry N-methylpyrrolidone (700 ml) and toluene (250 ml) are placed in a 3-necked 2500 ml flask fitted with a stirrer, reflex condensor and thermometer and the mixture is heated under nitrogen to a temperature of 160° C. and stirred for 8 hours. Water and toluene are separated via a Dean Stark trap and finally after 8 hours the reaction mixture reaches a temperature of 160° C. The mixture is cooled to 100° C. and a 1:1 mixture of toluene/water (1100 ml) is added while stirring. After phase separation the aqueous layer is washed with toluene (200 ml) and the combined toluene layers are washed 4 times with water (400 ml). The toluene phase is dried over sodium sulphate and toluene distilled off by use of a rotary evaporator finally in vacuum leaving 2,4'-bis[o-(1-propenyl)phenoxy]benzophenone as a light yellow melt. The yield is 396 g. The product has a melt viscosity of 350 mPa.s at 70° C.

References: [1]Patent: US4939305,1990,A .

10
[ 1806-23-1 ]
[ 342-25-6 ]
1-(2-Fluorophenyl)-1-(4-fluorophenyl)-ethene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 2 1-(2-fluorophenyl)-1-(4-fluorophenyl)ethene The procedure described in Example 1 is repeated except that the 130 parts of 2-chloro-4'-fluorobenzophenone are replaced by 168 parts of <strong>[342-25-6]2,4'-difluorobenzophenone</strong>, which was converted into the title compound in 85percent yield. Distillation, under vacuum, gives a colourless liquid which is pure 1-(2-fluorophenyl)-1-(4-fluorophenyl)ethene (b.pt. 82°/0.2 mm Hg). (Found: 77.7percent C; 4.6percent H; 17.5percent F; C14 H10 F2 requires: 77.8percent C; 4.7percent H; 17.6percent F).

References: [1]Patent: US4898997,1990,A .

11
[ 342-25-6 ]
[ 100-58-3 ]
[ 128092-72-8 ]

Yield	Reaction Conditions	Operation in experiment
	In tert-butylmethyl ether;	1.2a Synthesis of (2-fluorophenyl)-(4-fluorophenyl)phenylmethanol Phenylmagnesium bromide (1.83 mL, 5.5 mmol) was added dropwise to a tirring solution of <strong>[342-25-6]2,4'-difluorobenzophenone</strong> (1.09 g, 5.0 mmol) in t-butylmethyl ether (12 mL) at room temperature ("rt,"~25° C.). After the addition was complete the reaction was heated at reflux for 3 h. The solution was cooled to rt and was poured in to ice cold 1.0 M HCl (aq) (20 mL). The organics were extracted with EtOAc (3*10 mL) and dried (Na2SO4). Concentration under reduced pressure gave the desired product (2-fluorophenyl)-(4-fluorophenyl)phenylmethanol as a pale brown oil which was used in the next reaction without any further purification.
	In tert-butyl methyl ether; at 25℃; for 3h;Heating / reflux;	Phenylmagnesium bromide (1.83 mL, 5.5 mmol) was added dropwise to a stirring solution of <strong>[342-25-6]2,4'-difluorobenzophenone</strong> (1.09 g, 5.0 mmol) in t-butylmethyl ether (12 mL) at room temperature ("rt," about 25 0C). After the addition was complete the reaction was heated at reflux for 3 h. The solution was cooled to rt and was poured in to ice cold 1.0 M HCl (aq) (20 mL). The organics were extracted with EtOAc (3 X 10 mL) and dried (Na2SO4). Concentration under reduced pressure gave the desired product (2-fiuorophenyl)- (4-fiuorophenyl)phenylmethanol as a pale brown oil which was used in the next reaction without any further purification.

References: [1]Patent: US6288122,2001,B1 .
[2]Patent: WO2007/75849,2007,A2 .Location in patent: Page/Page column 27.

12
[ 342-25-6 ]
[ 352-13-6 ]
[ 566885-58-3 ]

Yield	Reaction Conditions	Operation in experiment
	In tert-butylmethyl ether;	1.4a Synthesis of bis(4-fluorophenyl)-2-fluorophenylmethanol p-Fluorophenylmagnesium bromide (124 mL, 0.12 mol) was added dropwise to a stirring solution of <strong>[342-25-6]2,4'-difluorobenzophenone</strong> (24.5 g, 0.11 mol) in t-butylmethyl ether (100 mL) at rt. After the addition was complete the reaction was heated at reflux for 3 h. The solution was then cooled to rt and was poured in to ice cold 1.0 M HCl (aq) (100 mL). The organics were extracted with EtOAc (3*70 mL) and dried (Na2SO4). Concentration under reduced pressure gave the desired product bis(4-fluorophenyl)-2-fluorophenylmethanol as a pale yellow oil which was used in the next reaction without any further purification.
	In tert-butyl methyl ether; at 25℃; for 3h;Heating / reflux;	p-Fluorophenylmagnesium bromide (124 mL, 0.12 mol) was added dropwise to a stirring solution of <strong>[342-25-6]2,4'-difluorobenzophenone</strong> (24.5 g, 0.11 mol) in t-butylmethyl ether (100 mL) at rt. After the addition was complete the reaction was heated at reflux for 3 h. The solution was then cooled to rt and was poured in to ice cold 1.0 M HCl (aq) (100 mL). The organics were extracted with EtOAc (3 X 70 mL) and dried (Na2SO4). Concentration under <n="31"/>reduced pressure gave the desired product bis(4-fluorophenyl)-2-fluorophenylmethanol as a pale yellow oil which was used in the next reaction without any further purification.

References: [1]Patent: US6288122,2001,B1 .
[2]Patent: WO2007/75849,2007,A2 .Location in patent: Page/Page column 29-30.
[3]Journal of Medicinal Chemistry,2008,vol. 51,p. 976 - 982.

13
[ 342-25-6 ]
phenylmagnesium bromide [ No CAS ]
[ 128092-72-8 ]

References: [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 976 - 982.

14
[ 342-25-6 ]
[ 79-19-6 ]
[ 1220124-34-4 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 1415 - 1419.

15
methyltetrakis(trimethylphosphine)cobalt(I) [ No CAS ]
[ 342-25-6 ]
[ 1242146-61-7 ]

References: [1]Journal of Organometallic Chemistry,2010,vol. 695,p. 1873 - 1877.

16
[ 342-25-6 ]
[ 762-04-9 ]
[ 1370037-15-2 ]

References: [1]Chemistry - A European Journal,2012,vol. 18,p. 2653 - 2659.

17
[ 342-25-6 ]
[ 1428244-96-5 ]
[ 1428244-97-6 ]
[ 1428244-98-7 ]

References: [1]Angewandte Chemie - International Edition,2012,vol. 51,p. 13070 - 13074.
Angew. Chem.,2012,vol. 124,p. 13247 - 13251,5.
[2]Organic and Biomolecular Chemistry,2013,vol. 11,p. 2318 - 2322.

18
[ 342-25-6 ]
[ 1428244-96-5 ]
[ 1428244-97-6 ]

References: [1]Organic and Biomolecular Chemistry,2013,vol. 11,p. 2318 - 2322.

19
[ 342-25-6 ]
[ 2839-50-1 ]

References: [1]Organic and Biomolecular Chemistry,2013,vol. 11,p. 2318 - 2322.
[2]Organic and Biomolecular Chemistry,2013,vol. 11,p. 2318 - 2322.

20
[ 342-25-6 ]
[ 1204771-21-0 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 1327 - 1333.

21
[ 342-25-6 ]
C₁₄H₈F₄N₂ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 1327 - 1333.

22
[ 342-25-6 ]
C₂₀H₁₃F₄N₃O₂S [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 1327 - 1333.

23
[ 1765-93-1 ]
[ 446-52-6 ]
[ 342-25-6 ]

Yield	Reaction Conditions	Operation in experiment
98%	With potassium phosphate; palladium diacetate; In water; methyl cyclohexane; for 8h;Reflux;	Method of the present embodiment provides a 2,4 ?-difluorobenzophenone and preparation method thereof, as follows: in a 1000 ml round bottom flask The bottle was added sequentially o-fluoro benzaldehyde 124 g of 4-fluorophenylboronic acid and 140 g of potassium phosphate, 106 grams, 1.12 g of palladium acetate, then adding 500 ml of methyl cyclohexane and 100 ml of water and heated to reflux for 8 hours., sequentially passes through filtering, layering, washing with water, removing the solvent to obtain the product., 2,4 '-difluorobenzophenone 214 g, 98percent yield.

References: [1]Patent: CN104230691,2016,B .Location in patent: Paragraph 0028-0029.

24
[ 22438-39-7 ]
[ 342-25-6 ]
[ 77-78-1 ]
1-(2-fluorophenyl)-1-(4-fluorophenyl)ethylene oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
21.4 g		2), taking 0.15 mol of n-decyl methyl sulfide and 0.15 mol of dimethyl sulfate dissolved in 100 ml of 1,2-dichloroethane, and heating under reflux (about 70-80 ° C) for 2 h; After the reaction, distillation under reduced pressure (0.1 MPa pressure, Distillation temperature of 45 ° C) 1,2-dichloroethane, A sulfonium salt to obtain a reaction product (C8H18 (CH3) 2SCH3SO4) of Used directly in the next step. 3), sequentially adding a reaction product containing a sulfonium salt in 100 ml of toluene (containing 0.15 mol of sulfonium salt), 0.7 mol of sodium hydroxide, 0.1 mol of <strong>[342-25-6]2,4'-difluorobenzophenone</strong>, stirred, and the reaction temperature was controlled at 65 ° C. After reacting for 4 hours, add 100 ml of water after the reaction, and dispense. The organic phase (located on the upper layer) is washed three times with water (50 ml per wash). Water removal (separation extraction), drying (adding 1 g of anhydrous sodium sulfate for drying), Filtration (to remove sodium sulfate), and the resulting filtrate was then distilled under reduced pressure. (0.1MPa pressure, 80 ° C distillation temperature) recovery of toluene, 21.4 g (0.09 mol) of 1-(2-fluorophenyl)-1-(4-fluorophenyl)ethylene oxidewas obtained. The yield of 1-(2-fluorophenyl)-1-(4-fluorophenyl)oxirane prepared by the above method was 92percent. The purity is 95percent.

References: [1]Patent: CN109180612,2019,A .Location in patent: Paragraph 0030; 0033-0036; 0037; 0040-0043; 0047; 0052.

25
[ 342-25-6 ]
[ 76674-21-0 ]

References: [1]Patent: CN108997237,2018,A .

26
[ 74-87-3 ]
[ 342-25-6 ]
1-(2-fluorophenyl)-1-(4-fluorophenyl)ethylene oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Add 156g DMSO to the reaction kettle, raise the temperature to 35-40 °C, start to pass 50g of methyl chloride gas, the aeration speed is not higher than 20g / h, ventilation time 2-3h,After the end of the aeration, the temperature was kept at 35-40 ° C for 3 h.After the end of the reaction, the temperature was lowered to 30-35 ° C, and 45 g of sodium hydroxide was added in portions.After the addition of sodium hydroxide, 145 g of <strong>[342-25-6]2,4'-difluorobenzophenone</strong> was added dropwise at a dropping rate of 80 g/h, and the dropping temperature was controlled at 30 to 40 °C. After the addition, the insulation is kept for 3 hours.Then add 250g of DMSO, add 55g of triazole in batches, raise the temperature to 130-140 °C, and sample for analysis after 2 hours of incubation.The reaction is over. After the end of the reaction, the temperature of the reaction vessel was lowered to 50-60 ° C, and the solid salt was filtered by filtration, and the solid salt was washed with 30 g of DMSO.The filtered reaction solution was desolvated, and DMSO was recovered and reused.500 g of toluene was added to the crude product, and the temperature was raised to 80-90 ° C, respectively, using 50 g.The toluene phase was washed with 5percent acid water and 50 g water, and crystallized after water separation.After centrifugation and drying, a purity of 98percent or more of porazole alcohol is about 186 g.The yield was 93percent.

References: [1]Patent: CN108997237,2018,A .Location in patent: Paragraph 0034; 0037; 0039-0052.

27
[ 342-25-6 ]
[ 74-88-4 ]
1-(2-fluorophenyl)-1-(4-fluorophenyl)ethylene oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		156 g of DMSO was added to the reaction vessel, the temperature was raised to 35-40 ° C, 142 g of methyl iodide was added dropwise, the temperature was controlled at 30-40 ° C, the addition was completed within 2-3 h, the reaction temperature was controlled at 40-50 ° C, and the reaction was kept for 3 h.After the end of the reaction, the temperature was lowered to 30-35 ° C, and 45 g of sodium hydroxide was added in portions. After the addition of sodium hydroxide, the dropwise addition of <strong>[342-25-6]2,4'-difluorobenzophenone</strong> 145 g was started.80g / h, the dropping temperature is controlled at 30-40 ° C.After the addition, the mixture was incubated for 3 hours, then supplemented with 250g of DMSO, and added 35g of triazole in batches.The temperature was raised to 130-140 ° C, and after 2 h of incubation, the sample was analyzed and the reaction was completed.After the end of the reaction, the temperature of the reaction vessel was lowered to 50-60 ° C, and the solid salt was filtered by filtration, and the solid salt was washed with 30 g of DMSO. The filtered reaction solution was desolvated, and DMSO was recovered and reused.500 g of toluene was added to the crude product, and the temperature was raised to 80-90 ° C. The toluene phase was washed with 50 g, 5percent acid water and 50 g of water, respectively, and the mixture was separated into water, crystallized, and dried to obtain a purity of 98percent or more and about 171.5 g of powdered azole alcohol. The rate is 85.8percent

References: [1]Patent: CN108997237,2018,A .Location in patent: Paragraph 0053; 0054.

28
[ 3698-95-1 ]
[ 342-25-6 ]
[ 77-78-1 ]
1-(2-fluorophenyl)-1-(4-fluorophenyl)ethylene oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		2) taking 0.15 mol of the n-octylmethyl sulfide obtained in the step 1) and 0.15 mol of dimethyl sulfate in 100 mL of 1,2-dichloroethane,The reaction was carried out at 80 ° C for 2 h, after the reaction was completed,The reaction solution is subjected to distillation under reduced pressure to remove 1,2-dichloroethane to obtain a sulfonium salt; 3) Take 0.15mol step2) the obtained sulfonium salt,0.7 mol of sodium hydroxide and 0.1 mol of<strong>[342-25-6]2,4'-difluorobenzophenone</strong> was sequentially added to 100 mL of toluene, stirred, and controlled to react at 65 ° C for 4 h.After the reaction is completed, water is added to the reaction solution.The layer is allowed to stand to form an organic phase and an aqueous phase, and the aqueous phase is separated by liquid separation.After the organic phase is washed 1 to 3 times with water,Add anhydrous sodium sulfate to remove water,Dry, suction filtration, and the filtrate is distilled off under reduced pressure to recover toluene.1-(2-Fluorophenyl)-1-(4-fluorophenyl)oxirane was obtained.Prepared by the above methodThe yield of 1-(2-fluorophenyl)-1-(4-fluorophenyl)oxirane was 92percent.The purity is 95percent.

References: [1]Patent: CN109320477,2019,A .Location in patent: Paragraph 0013; 0014; 0015-0016.

29
[ 342-25-6 ]
(1Z,2Z)-1,2-bis-((2-fluorophenyl)(4-fluorophenyl)methylene)hydrazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrazine hydrate; In acetonitrile; for 6h;Reflux;	0.2137 g (about 0.98 mmol) of <strong>[342-25-6]2,4'-difluorobenzophenone</strong> was weighed and dissolved in 60 ml of acetonitrile.Put the solution in the flask,Stir on a constant temperature heating magnetic stirrer,Measure 0.025 ml (about 0.5 mmol) of 98% hydrazine hydrate into the solution.The reaction was stirred under reflux with heating for 6 hours. The solution gradually turns pale yellow.After the reaction,filter,The filtrate is allowed to stand,Naturally volatile. To the bottom of the beaker, a lumpy yellow crystal is precipitated.It is the target product.

References: [1]Patent: CN109824541,2019,A .Location in patent: Paragraph 0025; 0026.

30
[ 342-25-6 ]
N-(4-fluorophenyl)-4-((2-fluorophenyl)(4-fluorophenyl)methyl)piperazine-1-carboxamide [ No CAS ]