[ CAS No. 873-76-7 ]

Name: 873-76-7|(4-Chlorophenyl)methanol|98%
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Quality Control of [ 873-76-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 873-76-7 ]

CAS No. :	873-76-7	MDL No. :	MFCD00004652
Formula :	C₇H₇ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTHGDVCPCZKZKR-UHFFFAOYSA-N
M.W :	142.58 g/mol	Pubchem ID :	13397
Synonyms :

Calculated chemistry of [ 873-76-7 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.58
TPSA :	20.23 Å²

Pharmacokinetics

GI absorption :	High
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.586 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	1.39 mg/ml ; 0.00977 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.217 mg/ml ; 0.00152 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 873-76-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 873-76-7 ]

* 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 [ 873-76-7 ]
Downstream synthetic route of [ 873-76-7 ]

[ 873-76-7 ] Synthesis Path-Upstream 1~23

1
[ 873-76-7 ]
[ 16687-61-9 ]

Reference： [1] Journal of Chemical Research, 2017, vol. 41, # 1, p. 25 - 29

2
[ 104-88-1 ]
[ 104-86-9 ]
[ 873-76-7 ]

Reference： [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
[2] Tetrahedron, 2008, vol. 64, # 7, p. 1213 - 1217

3
[ 873-76-7 ]
[ 104-86-9 ]

Reference： [1] ChemCatChem, 2018, vol. 10, # 9, p. 1993 - 1997
[2] Organic Letters, 2014, vol. 16, # 2, p. 484 - 487
[3] Organic Letters, 2014, vol. 16, # 17, p. 4424 - 4427

4
[ 623-03-0 ]
[ 21913-13-3 ]
[ 104-86-9 ]
[ 873-76-7 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 8, p. 2097 - 2101
[2] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 8, p. 2097 - 2101

5
[ 619-56-7 ]
[ 104-86-9 ]
[ 873-76-7 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1994, vol. 42, # 2, p. 402 - 404

6
[ 873-76-7 ]
[ 25026-34-0 ]

Reference： [1] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350

7
[ 141-97-9 ]
[ 57-13-6 ]
[ 873-76-7 ]
[ 5948-71-0 ]

Yield	Reaction Conditions	Operation in experiment
82%	Stage #1: With T₃P; dimethyl sulfoxide In ethyl acetate at 20℃; Inert atmosphere; Green chemistry Stage #2: at 60 - 70℃; Inert atmosphere; Green chemistry	General procedure: To a solution of alcohol (1.0 mmol) in a mixture of solvents ethyl acetate (4 mL) and DMSO (2 mL), was added T3P® (2 mmol, 50 percent solution in ethyl acetate), the resulting reaction mixture was stirred at room temperature for 1-2 h under nitrogen atmosphere. The reaction was monitored by TLC. β-ketoester/β-oxodithioester (1.0 mmol) and urea (1.5 mmol) were added and stirred further 4-6 h at 60-70 °C. After completion of the reaction, solvent was evaporated and mixture was poured into crushed ice. Stirring was continued for several minutes. The solid product was filtered, washed with cold water and recrystallized from ethanol to get pure product.

Reference： [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 32, p. 6994 - 6998
[2] Heterocycles, 2005, vol. 65, # 4, p. 767 - 773
[3] Chemistry Letters, 2014, vol. 43, # 2, p. 178 - 180

8
[ 873-76-7 ]
[ 5948-71-0 ]

Reference： [1] Letters in Organic Chemistry, 2018, vol. 15, # 4, p. 241 - 245

9
[ 873-76-7 ]
[ 790-41-0 ]

Reference： [1] New Journal of Chemistry, 2017, vol. 41, # 3, p. 931 - 939
[2] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536

10
[ 10442-39-4 ]
[ 873-76-7 ]
[ 140-53-4 ]

Reference： [1] Journal of Organic Chemistry, 2004, vol. 69, # 7, p. 2562 - 2564

11
[ 873-76-7 ]
[ 140-53-4 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 2006, vol. 79, # 7, p. 1106 - 1117
[2] Chemistry Letters, 2004, vol. 33, # 9, p. 1192 - 1193
[3] Scientia Pharmaceutica, 2001, vol. 69, # 4, p. 329 - 350

12
[ 106-43-4 ]
[ 2420-26-0 ]
[ 5306-98-9 ]
[ 615-74-7 ]
[ 104-88-1 ]
[ 873-76-7 ]

Reference： [1] Journal of the Chemical Society. Perkin Transactions 2, 1996, vol. 4, p. 551 - 556

13
[ 899426-20-1 ]
[ 16251-45-9 ]
[ 873-76-7 ]

Reference： [1] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904

14
[ 66230-04-4 ]
[ 1745-18-2 ]
[ 622-98-0 ]
[ 1875-88-3 ]
[ 2012-74-0 ]
[ 23853-78-3 ]
[ 3739-38-6 ]
[ 938-95-4 ]
[ 39515-51-0 ]
[ 873-76-7 ]

Reference： [1] Journal of the Brazilian Chemical Society, 2015, vol. 26, # 9, p. 1831 - 1837

15
[ 873-76-7 ]
[ 874-89-5 ]

Reference： [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 38, p. 10035 - 10039[2] Angew. Chem., 2013, vol. 125, # 38, p. 10219 - 10223

16
[ 873-76-7 ]
[ 874-89-5 ]

Reference： [1] Organometallics, 2013, vol. 32, # 12, p. 3537 - 3543

17
[ 1126-46-1 ]
[ 4068-78-4 ]
[ 22717-55-1 ]
[ 873-76-7 ]

Reference： [1] Organic and Biomolecular Chemistry, 2008, vol. 6, # 7, p. 1251 - 1259

18
[ 873-76-7 ]
[ 73183-34-3 ]
[ 302348-51-2 ]

Reference： [1] RSC Advances, 2018, vol. 8, # 25, p. 13643 - 13648

19
[ 1692-25-7 ]
[ 873-76-7 ]
[ 127406-55-7 ]

Reference： [1] Dalton Transactions, 2014, vol. 43, # 26, p. 10235 - 10247

20
[ 5720-06-9 ]
[ 873-76-7 ]
[ 421553-62-0 ]

Reference： [1] Dalton Transactions, 2014, vol. 43, # 26, p. 10235 - 10247

21
[ 873-76-7 ]
[ 73183-34-3 ]
[ 517920-59-1 ]

Reference： [1] Organic Letters, 2017, vol. 19, # 5, p. 1204 - 1207

22
[ 873-76-7 ]
[ 375854-57-2 ]

Reference： [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 9, p. 1463 - 1467

23
[ 873-76-7 ]
[ 1268524-70-4 ]

Reference： [1] Patent: , 2016, ,

[ 873-76-7 ] Synthesis Path-Downstream 1~58

1
[ 1878-66-6 ]
[ 52449-43-1 ]
[ 1195-44-4 ]
[ 3395-81-1 ]
[ 104-88-1 ]
[ 873-76-7 ]

Reference： [1]Synthetic Communications,1990,vol. 20,p. 1843 - 1852

2
[ 74124-79-1 ]
[ 873-76-7 ]
[ 65853-61-4 ]

Yield	Reaction Conditions	Operation in experiment
79.6%	With dmap; In dichloromethane; acetonitrile; at 20℃; for 6h;	Compound <strong>[74124-79-1]N,N'-disuccinimidyl carbonate</strong> 8 (2.5 g, 9.8 mmol) was added to a stirred solution of ^-chlorobenzyl alcohol 9 (1.39 g, 9.7 mmol) and 4- (dimethylamino)pyridine (0.596 g, 4.9 mmol) in a solvent mixture of acetonitrile (15 mL) and dichloromethane (15 mL) at 20 C. After 6 h, the mixture was diluted with water (15 mL) and brine (5 mL). The resulting mixture was extracted with dichloromethane (30 mL) and washed with brine. The extract was dried over Na2S04, and evaporated. A white solid was obtained, which was triturated with ether and filtered. Yield = 2.2 g (79.6 %). NMR (400 MHz, CDC13): delta 7.36 (m, 4H), 5.25 (s, 2H), 2.82 (s, 4H).
78%	With dmap; In dichloromethane; acetonitrile; at 20℃; for 2h;	To a solution of (4-chlorophenyl)methanol (2.00 g, 14.03 mmol) in DCM/MeCN (1 : 1, 20 mL) was added bis(2,5-dioxopyrrolidin-l-yl) carbonate (3.59 g, 14.03 mmol) and DMAP (858 mg, 7.02 mmol) at ice-bath temperature. The reaction mixture was slowly warmed to room temperature. After stirring for 2 hours, the mixture was concentrated under reduced pressure. The residue was dissolved in ethyl acetate, washed with brine, dried over sodium sulfate, and the organic phase was concentrated under reduced pressure. The concentrate was triturated with hexane/ethyl acetate (2: 1, v/v) to afford the compound as a white power (3.10 g, 78%). 1H NMR (400 MHz, CDCI3) delta 7.39-7.33 (m, 4H), 5.28 (s, 2H), 2.84 (s, 4H).
	With dmap; In dichloromethane; acetonitrile; at 20℃; for 2h;	To a stirred solution of of 4-chlorobenzyl alcohol (115 mg, 0.81 mmol) and bis-(2,5-dioxopyrrolidin-1-yl)carbonate (207 mg, 0.81 mmol) in acetonitrile (3.0 mL) and CH2CI2 (3.0 mL) was added 4-dimethylaminopyridine (49 mg, 0.40 mmol) and the mixture was stirred for 2 h at room temperature. N-((3,3-difluoropiperidin-4-yl)methyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine trifluoroacetate salt (280 mg, 0.73 mmol) in MeCN (2 mL) and TEA (0.3 mL, 2.2 mmol) were added and the resulting mixture was stirred for 1 hour at room temperature. The mixture was then diluted with ethyl acetate (5 mL) and the organic phase was washed with water, brine, dried over anhydrous Na2504 and concentrated under reduced pressure. The residue was purified by column chromatography over silica gel (DCM/MeOH = 50/1) to afford the title compound as a pale yellow powder (190 mg, 59%). MS (ESI) calcd for C19H19C1F2N602: 436.1, 438.1; found: 437.4, 439.4 [M+H]. 1H NMR (400 MHz, CD3OD) 6 9.08 (s, 1H), 7.69 (d, J = 4.8 Hz, 1H), 7.39-7.33 (m, 4H), 7.32 (d, J = 4.8 Hz, 1H), 5.16-5.09 (m, 2H), 4.37-4.26 (m, 1H), 4.19-4.11 (m, 1H), 4.01-3.95 (m, 1H), 3.65-3.57 (m, 1H),3.27-3.07 (m, 1H), 3.07-2.88 (m, 1H), 2.65-2.47 (m, 1H), 1.99-1.91 (m, 1H), 1.63-1.49 (m, 1H).

Reference： [1]Patent: WO2011/75537,2011,A1 .Location in patent: Page/Page column 80
[2]Patent: WO2018/98128,2018,A1 .Location in patent: Paragraph 0412
[3]Chemical and Pharmaceutical Bulletin,1990,vol. 38,p. 110 - 115
[4]Journal of Medicinal Chemistry,2001,vol. 44,p. 4468 - 4474
[5]Patent: WO2016/196513,2016,A1 .Location in patent: Paragraph 0234

3
[ 790-41-0 ]
[ 873-76-7 ]
[ 74-11-3 ]

Reference： [1]Synthesis,1987,p. 647 - 648

4
[ 39416-48-3 ]
[ 873-76-7 ]
C₇H₇ClO*C₅H₅N*Br₃H [ No CAS ]

Reference： [1]Journal of Chemical Research, Miniprint,1995,p. 1734 - 1758

5
C₇H₇ClO*C₅H₅N*Br₃H [ No CAS ]
[ 39416-48-3 ]
[ 873-76-7 ]

Reference： [1]Journal of Chemical Research, Miniprint,1995,p. 1734 - 1758

7
[ 42074-68-0 ]
[ 873-76-7 ]
[ 196814-73-0 ]
(S)-2-(2-Benzoyl-phenylamino)-3-[4-(4-chloro-benzyloxy)-phenyl]-propionic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 5037 - 5054

8
[ 899426-20-1 ]
[ 16251-45-9 ]
[ 873-76-7 ]
3-methylsulafanyl-3-phenylpropan-1-ol [ No CAS ]

Reference： [1]Chemistry - A European Journal,2006,vol. 12,p. 3896 - 3904

9
[ 120-72-9 ]
[ 873-76-7 ]
[ 53541-89-2 ]
[ 178946-89-9 ]

Reference： [1]Organic Letters,2007,vol. 9,p. 3299 - 3302

10
[ 873-76-7 ]
[ 831-81-2 ]

Reference： [1]Organic Letters,2005,vol. 7,p. 4875 - 4878
[2]Synlett,2014,vol. 25,p. 2928 - 2932

11
[ 873-76-7 ]
[-(CH₂)2-NH-(CH₂)3-N-]-CO₂-CH₂-Wang resin [ No CAS ]
[ 1530-39-8 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 1007 - 1017

12
[ 873-76-7 ]
[ 1530-39-8 ]

Reference： [1]Journal of Organic Chemistry,1993,vol. 58,p. 5643 - 5649

13
[ 790-41-0 ]
curvularin [ No CAS ]
[ 873-76-7 ]

Reference： [1]Synthesis,1987,p. 647 - 648

14
[ 7758-89-6 ]
[ 66-71-7 ]
[ 873-76-7 ]
[ 104-88-1 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; hydrazine; In toluene;	Following the procedure of Example 2 using hydrazine in toluene (12 ml, 1M), copper (I) chloride (12.5 mg), 1,10-phenanthroline (24 mg), potassium carbonate (0.7 g), and p-chlorobenzyl alcohol (0.36 g). The reaction was stirred at 80 C. and after 2 hours 1 H NMR analysis showed 100% conversion to the title compound.

Reference： [1]Patent: US5912388,1999,A

15
[ 7758-89-6 ]
[ 66-71-7 ]
[ 870-50-8 ]
[ 873-76-7 ]
[ 104-88-1 ]

Yield	Reaction Conditions	Operation in experiment
83%	With potassium carbonate; In toluene;	EXAMPLE 18 This Example illustrates the preparation of p-chlorobenzaldehyde. To a mixture of copper (I) chloride (1.98 g) and 1,10-phenanthroline (3.60 g) were added toluene (800 ml) and potassium carbonate (110 g). The resulting mixture was stirred for 30 minutes after which di-tert-butyl azodicarboxylate (4.60 g) and p-chlorobenzylalcohol (57.0 g) were added successively. The mixture was heated to 90 C. and oxygen gas was bubbled in for 1.5 hours. After cooling to room temperature the reaction mixture was diluted with diethyl ether (500 ml) and filtered through a pad of CELITE. The filtrate was washed successively with water (200 ml), 1N aqueous hydrochloric acid (200 ml) and brine (200 ml), dried over magnesium sulphate and evaporated in vacuo. The resulting residue was distilled to provide the title compound (46.5 g, 83% yield).

Reference： [1]Patent: US5912388,1999,A

16
[ 7758-89-6 ]
[ 66-71-7 ]
Å molecular sieves [ No CAS ]
di(tert-butyl) diazodicarboxylate [ No CAS ]
[ 873-76-7 ]
[ 104-88-1 ]

Yield	Reaction Conditions	Operation in experiment
99%	In diethyl ether; toluene;	EXAMPLE 17 This Example illustrates the preparation of p-chlorobenzaldehyde. <strong>[7758-89-6]Copper (I) chloride</strong> (10 mg) and 1,10-phenanthroline (18 mg) were suspended in toluene (5 ml). 4 A molecular sieves, di-tert-butyl diazodicarboxylate (0.276 g) and p-chlorobenzylalcohol (0.143 g) were added successively and the resulting mixture was stirred for 12 hours at room temperature whilst oxygen was bubbled in. After dilution with diethyl ether (10 ml), the reaction mixture was filtered and the filtrate evaporated in vacuo to leave the title compound in 99% yield and 100% conversion.

Reference： [1]Patent: US5912388,1999,A

17
[ 7758-89-6 ]
[ 66-71-7 ]
[ 4114-28-7 ]
[ 873-76-7 ]
[ 104-88-1 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium tert-butylate; In toluene;	EXAMPLE 1 This Example illustrates the preparation of p-chlorobenzaldehyde. To a stirred mixture of toluene (12 ml) and copper (I) chloride (12.5 mg) were added 1,10-phenanthroline (24 mg), powdered 4 A sieves (1 g, ex-Fluka, flame-dried), potassium tert-butoxide (0.28 g), 1,2-dicarbethoxyhydrazine (0.11 g) and p-chlorobenzyl alcohol (0.36 g). Oxygen was bubbled into the reaction mixture and the reaction mixture was stirred at 80 C. Ater 45 minutes at 80 C. analysis showed 100% conversion of p-chlorobenzyl alcohol to p-chlorobenzaldehyde.
	With hydrogenchloride; potassium carbonate; In toluene;	EXAMPLE 2 This Example illustrates the preparation of p-chlorobenzaldehyde. To a stirred mixture of toluene (600 ml) and copper (I) chloride (1.24 g) was added 1,10-phenanthroline (2.26 g). A complex was allowed to form, as a black-grey solid, before potassium carbonate (70 g) was added, followed by 1,2-dicarbethoxyhydrazine (11) and then p-chlorobenzyl alcohol (35.6 g). This was heated to 80-90 C. and gentle current of air was added via a sintered inlet. Aliquots of the solution were taken at intervals and analyzed by 1 H NMR spectroscopy. The reaction was judged to be complete at 5 h, and was allowed to cool. The crude reaction mixture was transferred to a 11 separating funnel and dilute hydrochloric acid was added slowly until the aqueous phase was acidic. The aqueous layer was extracted with toluene (2*100 ml); the combined organic layers washed with saturated aqueous sodium bicarbonate (100 ml) and brine (100 ml) and dried (MgSO4). The solvent was evaporated to leave 34.1 g of a sticky black oil; purity of product (1 H NMR~85%). The residue was re-crystallized from ethanol-water (3:1) to give p-chlorobenzaldehyde.
	With potassium tert-butylate; In toluene;	EXAMPLE 15 This Example illustrates the preparation of p-chlorobenzaldehyde. <strong>[7758-89-6]Copper (I) chloride</strong> (12.5 mg) and 1,10-phenanthroline (24 mg) were suspended in toluene (12 ml) in a flask equipped with a Dean and Stark apparatus. 1,2-Dicarbethoxyhydrazine (0.11 g), potassium tert-butoxide (28 mg) and p-chlorobenzylalcohol (0.36 g) were then added to the reaction mixture. Oxygen was bubbled into the mixture and the mixture was stirred at reflux. 1 H NMR analysis of the reaction mixture showed 100% conversion to the title compound after 3 hours.

Reference： [1]Patent: US5912388,1999,A
[2]Patent: US5912388,1999,A
[3]Patent: US5912388,1999,A

18
[ 7758-89-6 ]
diethyl diazodicarboxylate [ No CAS ]
[ 873-76-7 ]
[ 104-88-1 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In toluene;	EXAMPLE 16 This Example illustrates the preparation of p-chlorobenzaldehyde. <strong>[7758-89-6]Copper (I) chloride</strong> (12.5 mg) and 1,10-phenantliroline (24 mg) were suspended in toluene (12 ml). Potassium carbonate (0.7 g), diethyl diazodicarboxylate (0.11 g) and p-chlorobenzylalcohol (0.36 g) were added sequentially to the reaction mixture. Oxygen was bubbled into the mixture and the mixture was stirred at reflux. 1 H NMR analysis of the reaction mixture showed 100% conversion to the title compound after 0.5 hours.

Reference： [1]Patent: US5912388,1999,A

19
[ 63624-48-6 ]
[ 85-81-4 ]
[ 52824-29-0 ]
[ 68-12-2 ]
[ 873-76-7 ]
[ 63624-56-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; hydrazine hydrate; hydroquinone;aluminum nickel; In ethanol; toluene;	A. 8-Amino-2-(4-chlorobenzyloxy)-6-methoxyquinoline. 6-Methoxy-8-nitroquinoline was converted into 2-chloro-<strong>[85-81-4]6-methoxy-8-nitroquinoline</strong>: K. Mislow and J. B. Koepfli, J. Amer. Chem. Soc., 68, 1553 (1946); R. E. Lyle, et al., J. Org. Chem., 37, 3967 (1972). A mixture of 48 g (0.2 mole) of 2-chloro-<strong>[85-81-4]6-methoxy-8-nitroquinoline</strong>, 42.78 g (0.3 mole) of 4-chlorobenzyl alcohol, 27.6 g (0.2 mole) of anhydrous potassium carbonate, and 200 ml N,N-dimethyl formamide was heated under nitrogen at ca. 155-160 for 18 hr. The mixture was cooled, diluted with ice water, stirred, collected, and washed with water. The crude solid was leached with a little 95% ethanol at 70 and then recrystallized from that solvent. A 84% yield of 2-(4-chlorobenzyloxy)-<strong>[85-81-4]6-methoxy-8-nitroquinoline</strong> resulted; mp 129.5-133.5. The foregoing nitro compound (34.48 g, 0.1 mole), 500 ml of a 1:1 mixture (v/v) of toluene and ethanol, 10 g wet Raney nickel, and 50 ml 85% hydrazine hydrate was refluxed for 6 hr. Thereafter, the condenser was placed for distillation and heated until vapors at the still-head were alkaline. A small amount of hydroquinone was added, and the hot mixture filtered. The filtrates were concentrated in vacuo, leached with a little warm ethanol, then crystallized from ethanol (charcoal). The 8-amino-2-(4-chlorobenzyloxy)-6-methoxyquinoline was obtained in 97% yield; mp 123.5-125.

Reference： [1]Patent: US4167638,1979,A

20
[ 5451-09-2 ]
[ 873-76-7 ]
[ 396078-83-4 ]

Yield	Reaction Conditions	Operation in experiment
0.56 g (32%)		4-Chlorobenzyl 5-amino-4-oxopentanoate Hydrochloride [Compound 19] From 4-chlorobenzyl alcohol (5.0 g; 35 mmol) and <strong>[5451-09-2]5-amino-4-oxopentanoic acid hydrochloride</strong> (1.0 g; 6.0 mmol). The reaction was complete after 24 h at 100 C. The yield was 0.56 g (32%). Mp 127-129 C. 1H NMR (200 MHz; DMSO-d6): delta 2.65 (2H, t, J=5.8 Hz), 2.89 (2H, t, J=6.0 Hz), 3.99 (2H, br s), 5.11 (2H, s), 7.44 (4H, s), 8.56 (3H, br s). 13C NMR (50 MHz; DMSO-d6): delta 27.1, 34.3, 46.5, 64.7, 128.4, 129.7, 132.6, 135.1, 171.8, 202.5.

Reference： [1]Patent: US2004/106679,2004,A1

21
[ 1126-46-1 ]
[ 4068-78-4 ]
[ 22717-55-1 ]
[ 873-76-7 ]

Reference： [1]Organic and Biomolecular Chemistry,2008,vol. 6,p. 1251 - 1259

22
[ 1121-76-2 ]
[ 873-76-7 ]
[ 924311-88-6 ]

Yield	Reaction Conditions	Operation in experiment
66%		A solution of (4-chloropheny)methanol (49.5 g, 347 mmol) inTHF (200 mL) was added dropwise to a suspension of NaH (60%oil dispersion, 16.7 g, 419 mmol) in THF (200 mL) at 0 C. Afterthe mixture was stirred at 0 C for 30 min, 4 (45.0 g, 347 mmol)was added portionwise to the reaction mixture. After completionof the addition, the mixture was stirred at rt for 5 h. The mixturewas quenched with water (400 mL) at 0 C and extracted withEtOAc/THF (1:1) four times. The organic layers were combined,passed through NH-silica gel pad (EtOAc/MeOH) and concentrated.The filtrate was concentrated, and the residual solid was washedwith IPE and dried to give the title compound (54.3 g, 66%) as abrown solid. 1H NMR (400 MHz, CDCl3) d 5.17 (2H, s), 7.08 (2H,d, J = 6.9 Hz), 7.48 (4H, s), 8.10 (2H, d, J = 7.0 Hz). MS (ESI/APCI)m/z 236.0 [M+H]+.
47%		4-Chlorobenzylalcohol (5.0 g, 35 mmol) was dissolved in DMF (25 mL) and NaH (60% weight dispersion in mineral oil, 0.92 g, 23 mmol) was added. After stirring for 30 minutes, 4-chloropyridine-iV-oxide (2.27 g, 17.5 mmol) was added and the reaction mixture was heated for 1 h at 120 0C. Upon cooling, the mixture was diluted with methylene chloride and washed with 5% lithium chloride solution (5chi), dried and concentrated. Purification by flash column chromatography (12 g ISCO column eluting with methylene chloride and a methanol/ammonia mixture (10:1); gradient 100% methylene chloride to 90% methylene chloride over 30 min at 25 mL/min) provided the title compound (1.9 g, 47%) as an orange solid: 1H NMR (300 MHz, CDCl3) delta 8.11 (d, J = 7.7 Hz, 2H), 7.40 (d, J= 8.6 Hz, 2H), 7.34 (d, J= 8.6 Hz, 2H), 6.86 (d, J= 7.7 Hz, 2H), 5.06 (s, 2H).
40%	With Tris(3,6-dioxaheptyl)amine; potassium carbonate; potassium hydroxide; In toluene; for 3h;Reflux;	4-(4-Chloro-benzyloxy)-py?dine-N-oxide: To a suspension of powdered potassium hydroxide (7.60 g, 136 mmol) and potassium carbonate (4.70 g, 34.1 mmol) in dry toluene were added (4-chloro-phenyl)-methanol (7.26 g, 50.9 mmol), 4-chloropyridinc-N-oxide (4.39 g, 34.0 mmol) and TDA-I (1.10 mL, 3.44 mmol). After the mixture was heated at reflux for 3 hours, the organic layer was separated and dried over anhydrous sodium sulfate. The solvent was removed in vacuo and the residue was purified through a silica gel column to give 4-(4-chloro-benzyloxy)-pyridine-N-oxide in 40% yield as light yellowish solid. 1H NMR (CDCl1) 5: 8.13 (m, 2H), 7.37 (m, 4H), 6.85 (m, 2H), 5.06 (s, 2H); ESMS m/e: 235.9 (M+H)+.

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 1116 - 1139
[2]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 2504 - 2518
[3]Patent: WO2009/89482,2009,A1 .Location in patent: Page/Page column 83
[4]Patent: WO2009/120655,2009,A1 .Location in patent: Page/Page column 32-33
[5]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 5851 - 5856

23
[ 32675-71-1 ]
[ 873-76-7 ]
[ 1194630-02-8 ]

Reference： [1]Angewandte Chemie - International Edition,2009,vol. 48,p. 7025 - 7029
Angewandte Chemie,2009,vol. 121,p. 7159 - 7163

24
[ 1312588-22-9 ]
[ 108-67-8 ]
[ 93-58-3 ]
[ 5779-95-3 ]
[ 2446-51-7 ]
[ 27129-87-9 ]
[ 64583-55-7 ]
[ 2745-54-2 ]
[ 20386-93-0 ]
[ 104-88-1 ]
[ 55-21-0 ]
[ 873-76-7 ]

Reference： [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 4116 - 4126

25
[ 68-12-2 ]
[ 873-76-7 ]
[ 14062-80-7 ]

Yield	Reaction Conditions	Operation in experiment
87%	With tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide; In 1,1,2-trichloroethane; water; at 90℃; for 12h;	General procedure: To a solution of alcohols 1 (0.1 mmol) in TCE (1.0 mL) was added n-Bu4NI (20 mol%) and N, N-disubstituted formamides 2 (0.5 mmol), followed by adding a solution of TBHP (6.0 equiv., 70% aqueous solution). The resulting mixture was stirred at 90 oC until it completed. When the reaction was finished, the reaction mixture was cooled to room temperature and poured into saturated Na2S2O3 solution (3.0 mL), extracted with EtOAc (3×8.0 mL), then washed with saturated brine. The combined organic layers were dried over anhydrous Na2SO4. After removing the solvents in vacuo, the residue was purified by flash column chromatography on silica gel or preparative TLC on GF 254 to afford the desired products 3.

Reference： [1]Tetrahedron Letters,2012,vol. 53,p. 6479 - 6482,4
[2]Chemistry - A European Journal,2012,vol. 18,p. 9793 - 9797
[3]Applied Organometallic Chemistry,2019,vol. 33
[4]Inorganic Chemistry,2017,vol. 56,p. 10596 - 10608

26
[ 1006-39-9 ]
[ 873-76-7 ]
[ 1401031-99-9 ]

Yield	Reaction Conditions	Operation in experiment
67%	With di-tert-butyl peroxide; copper(l) chloride; at 120℃; for 6h;	General procedure: 2'-Bromoacetophenone (1a) (100.0 mg, 0.5mmol), benzyl alcohol (5a) (325.0mg,1.5mmol), CuCl (5.0mg, 0.05mmol), DTBP (365.0mg, 1.25 mmol), and 25% aqueous ammonia (0.5 mL) were placed in a thick-walled Pyrex screw-captube(25mL), and the tube was capped and the mixture heated in an oil bath at 120 C with stirring for 6 h. After the reaction mixture was cooled to room temperature, the workup and isolation of the products were essentially similar to the procedure above-mentioned. Compound 3a was obtained as white solid in 65% (71.5 mg, 0.33 mmol), and the GC analysis of the reaction mixture disclosed the formation of 3a in 66% GC yield.

Reference： [1]Tetrahedron,2012,vol. 68,p. 9364 - 9370

27
[ 120-72-9 ]
[ 873-76-7 ]
[ 178946-89-9 ]

Reference： [1]Letters in Organic Chemistry,2013,vol. 10,p. 111 - 117
[2]Synlett,2012,vol. 23,p. 2975 - 2979
[3]European Journal of Organic Chemistry,2013,p. 6344 - 6354

28
potassium cyanide [ No CAS ]
[ 873-76-7 ]
[ 874-89-5 ]

Reference： [1]Organometallics,2013,vol. 32,p. 3537 - 3543

29
potassiumhexacyanoferrate(II) trihydrate [ No CAS ]
[ 873-76-7 ]
[ 874-89-5 ]

Reference： [1]Angewandte Chemie - International Edition,2013,vol. 52,p. 10035 - 10039
Angew. Chem.,2013,vol. 125,p. 10219 - 10223

30
[ 117570-53-3 ]
[ 873-76-7 ]
[ 1415113-23-3 ]

Reference： [1]MedChemComm,2014,vol. 5,p. 512 - 520

31
[ 5720-06-9 ]
[ 873-76-7 ]
[ 421553-62-0 ]

Reference： [1]Dalton Transactions,2014,vol. 43,p. 10235 - 10247

32
[ 1692-25-7 ]
[ 873-76-7 ]
[ 127406-55-7 ]

Reference： [1]Dalton Transactions,2014,vol. 43,p. 10235 - 10247

33
[ 2002-24-6 ]
[ 873-76-7 ]
[ 7400-54-6 ]

Reference： [1]Tetrahedron,2014,vol. 70,p. 5093 - 5099

34
[ 108-86-1 ]
[ 873-76-7 ]
[ 831-81-2 ]

Reference： [1]Chemical Science,2015,vol. 6,p. 1115 - 1119

35
[ 38980-96-0 ]
[ 873-76-7 ]
2-(4-chlorophenyl)-4,6-bis(4-(trifluoromethyl)phenyl)-1,3,5-triazine [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2015,vol. 13,p. 6723 - 6727

36
[ 66230-04-4 ]
[ 1745-18-2 ]
[ 622-98-0 ]
[ 1875-88-3 ]
[ 2012-74-0 ]
[ 23853-78-3 ]
[ 3739-38-6 ]
[ 938-95-4 ]
[ 39515-51-0 ]
[ 873-76-7 ]
methyl N-hydroxybenzene carboximidoate [ No CAS ]

Reference： [1]Journal of the Brazilian Chemical Society,2015,vol. 26,p. 1831 - 1837

37
[ 5754-35-8 ]
[ 873-76-7 ]
C₁₂H₁₇NO₃ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2015,vol. 137,p. 11942 - 11945

38
[ 873-76-7 ]
[ 100-51-6 ]
[ 178946-89-9 ]

Yield	Reaction Conditions	Operation in experiment
90%	With lithium perchlorate; In acetonitrile; at 20℃;Electrochemical reaction;	General procedure: A 40 cm3 acetonitrile solution of alcohols 1a-1i(1 mmol) in LiClO4 (0.05 g) was electrolyzed at the2.0 V versus SCE. After completion of the electro-oxidationof alcohols to their corresponding aldehydes,indoles 2a, 2b (2 mmol) were added and electrolyzed at-0.9 V versus SCE. In the two mentioned stages, electrosynthesisreactions were done in an undivided cellequipped with graphite rods as the cathode and Pt-anodeat room temperature. The electrolysis was terminatedwhen the current decreased by more than 95 %. Amagnetic stirrer was employed during the electrolysis.The process was interrupted several times during theelectrolysis and the graphite rod was washed in acetonein order to reactivate it. After completion of the electrocondensation,the solvent was evaporated and theresulting crude product was purified by preparative thinlayerchromatography on silica gel (eluent: n-hexane-EtOAc, 4:1) to afford 3,30-di(indolyl)methanes 3a-3k.All the products were characterized by comparison oftheir melting points and also spectroscopic data (IR, 1HNMR and mass spectra) with those of the authenticsamples in literature

Reference： [1]Monatshefte fur Chemie,2015,vol. 146,p. 2021 - 2027

39
[ 124-40-3 ]
[ 873-76-7 ]
[ 14062-80-7 ]

Yield	Reaction Conditions	Operation in experiment
88%	With tert.-butylhydroperoxide; [bis(acetoxy)iodo]benzene; In acetonitrile;Reflux;	General procedure: To a mixture of aryl alcohol (1.0 mmol), appropriate amine (2.5 mmol) and TBHP (70 wt % in H2O, 8.0 mmol) in acetonitrile (5 mL), was added DIB (0.2 mmol, 20 mol %) at room temperature. The reaction was allowed to stir at reflux temperature for 5-6 h. After the reaction was complete, as indicated by TLC, the mixture was cooled to room temperature. The volatiles were removed under reduced pressure and 10 mL saturated solution of NaHCO3 was added. The mixture was extracted with ethylacetate (310 mL). The combined organic phases were dried with Na2SO4 and evaporated under vacuum. Purification of the residue by column chromatography (petroleum ether/EtOAc) afforded the desired amide.

Reference： [1]Tetrahedron Letters,2015,vol. 56,p. 6768 - 6771

40
[ 1532-71-4 ]
[ 873-76-7 ]
[ 16576-24-2 ]

Yield	Reaction Conditions	Operation in experiment
95.4%	With ammonium cerium (IV) nitrate; bis(tricyclohexylphosphine)nickel(II) dichloride; 2,2-bis(hydroxymethyl)propionic acid; strontium nitrate; cadmium(II) acetate; In ethylene glycol; at 70℃; for 8h;Inert atmosphere;	Under room temperature, the nitrogen atmosphere, to the proper amount of organic solvent glycol, by adding 100mmol compounds represented by the following general formula (I) compound, 150mmol aboving (II) compound, 12mmol catalyst NiCl 2 (PCy 3) 2, 200mmol oxidant ammonium ceric nitrate, 175mmol alkali DMPA and 15mmol promoter (for 3mmol cadmium acetate and 12mmol strontium nitrate of mixture), then heating to 70 °C, and at this temperature the stirring reaction 8 hours; After the reaction, the reaction solution is filtered, adjusted to neutral pH value of the filtrate, saturated salt water is then used to fully wash, then adding ethyl acetate extraction 2-3 time, combined with the phase, drying anhydrous sodium sulfate, concentrated under reduced pressure, the resulting residue over silica gel column chromatography, so as to the acetone and volume ratio of the mixed solution of petroleum ether eluviation, so as to obtain the compound of formula (III), the yield is 95.4percent.

Reference： [1]Patent: CN105481768,2016,A .Location in patent: Paragraph 0039; 0040; 0041; 0042; 0043

41
[ 873-76-7 ]
[ 1268524-70-4 ]

Reference： [1]Patent: ,2016,

42
[ 1115-70-4 ]
[ 873-76-7 ]
[ 43153-46-4 ]

Reference： [1]New Journal of Chemistry,2016,vol. 40,p. 8225 - 8228

43
[ 17672-21-8 ]
[ 873-76-7 ]
C₁₅H₁₄ClNO₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 295 - 298

44
[ 657-36-3 ]
[ 873-76-7 ]
(4-chlorophenyl)(4-(trifluoromethyl)piperidin-1-yl)methanone [ No CAS ]
[ 74-11-3 ]

Reference： [1]Journal of Organic Chemistry,2016,vol. 81,p. 10688 - 10697

45
[ 657-36-3 ]
[ 873-76-7 ]
(4-chlorophenyl)(4-(trifluoromethyl)piperidin-1-yl)methanone [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2016,vol. 81,p. 10688 - 10697

46
[ 873-76-7 ]
[ 138007-24-6 ]
tert-butyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2016,vol. 81,p. 10688 - 10697

47
[ 873-76-7 ]
[ 16687-61-9 ]

Reference： [1]Journal of Chemical Research,2017,vol. 41,p. 25 - 29

48
[ 873-76-7 ]
[ 790-41-0 ]

Reference： [1]New Journal of Chemistry,2017,vol. 41,p. 931 - 939
[2]Tetrahedron Letters,2017,vol. 58,p. 2533 - 2536

49
[ 873-76-7 ]
[ 73183-34-3 ]
[ 517920-59-1 ]

Reference： [1]Organic Letters,2017,vol. 19,p. 1204 - 1207

50
[ 873-76-7 ]
[ 73183-34-3 ]
[ 302348-51-2 ]

Reference： [1]RSC Advances,2018,vol. 8,p. 13643 - 13648

51
[ 15411-43-5 ]
[ 873-76-7 ]
C₁₅H₁₂ClN [ No CAS ]

Reference： [1]ACS Catalysis,2018,vol. 8,p. 10401 - 10406

52
[ 591-50-4 ]
[ 873-76-7 ]
[ 831-81-2 ]

Reference： [1]Organic Letters,2018,vol. 20,p. 7846 - 7850

53
[ 104-88-1 ]
[ 75-05-8 ]
[ 69957-83-1 ]
[ 873-76-7 ]

Reference： [1]Green Chemistry,2019,vol. 21,p. 300 - 306

54
[ 105-45-3 ]
[ 873-76-7 ]
[ 73257-49-5 ]

Yield	Reaction Conditions	Operation in experiment
96%	With ammonium hydroxide; hydrogen bromide; dimethyl sulfoxide; In water; at 75℃; for 2.53333h;	General procedure: A mixture of HBr (48% aq., 1 mmol) in DMSO (1 mL) was stirred for 2 min at 75 C. Then, benzylic alcohol (1 mmol), alkyl acetoacetate (2 mmol), and ammonium hydroxide (1.5 mmol) were added to the reaction mixture and stirring was continued at 75 C for 2.5 h. The completion of reaction was followed by TLC. After the reaction was complete, the reaction mixture was cooled to ambient temperature, quenched by addition of water (2 mL), and stirring was continued for 10 min at ambient temperature. The resulting precipitate was filtered, washed with water, dried, and recrystallized from ethanol to afford the pure product 4.

Reference： [1]Tetrahedron Letters,2018,vol. 59,p. 4102 - 4106

55
[ 14062-80-7 ]
[ 873-76-7 ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 4992 - 4997
Angew. Chem.,2019,vol. 131,p. 5046 - 5051,6

56
[ 1375008-18-6 ]
[ 873-76-7 ]
[ 49562-28-9 ]

Reference： [1]European Journal of Organic Chemistry,2019,vol. 2019,p. 4832 - 4843

57
[ 590-92-1 ]
[ 873-76-7 ]
4-chlorobenzyl 3-bromopropanoate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 17117 - 17124

58
[ 873-76-7 ]
[ 73257-49-5 ]

Reference： [1]New Journal of Chemistry,2020,vol. 44,p. 1508 - 1516

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 873-76-7 ]

Quality Control of [ 873-76-7 ]

Related Doc. of [ 873-76-7 ]

Product Details of [ 873-76-7 ]

Calculated chemistry of [ 873-76-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 873-76-7 ]

Application In Synthesis of [ 873-76-7 ]

[ 873-76-7 ] Synthesis Path-Upstream 1~23

[ 873-76-7 ] Synthesis Path-Downstream 1~58

Related Functional Groups of [ 873-76-7 ]

Aryls

Chlorides

Alcohols

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 873-76-7 ]