[ CAS No. 768-49-0 ] {[proInfo.proName]}

Name: 768-49-0|(2-Methylprop-1-en-1-yl)benzene|97%
Brand: Ambeed
SKU: A441670
Price: 7.0 USD
Availability: InStock
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,{[proInfo.pro_purity]}

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

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3d Animation Molecule Structure of 768-49-0

Structure of 768-49-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 768-49-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 768-49-0 ]

SDS Specification

Alternatived Products of [ 768-49-0 ]

Product Details of [ 768-49-0 ]

CAS No. :	768-49-0	MDL No. :	MFCD00008899
Formula :	C₁₀H₁₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTOVVHWKPVSLBI-UHFFFAOYSA-N
M.W :	132.20	Pubchem ID :	13030
Synonyms :

Calculated chemistry of [ 768-49-0 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.15
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	4.38
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.33

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0482 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0413 mg/ml ; 0.000313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.0786 mg/ml ; 0.000594 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.47

Safety of [ 768-49-0 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3295
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 768-49-0 ]

* 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.

Downstream synthetic route of [ 768-49-0 ]

[ 768-49-0 ] Synthesis Path-Downstream 1~37

1
[ 100-86-7 ]
[ 768-49-0 ]

Yield	Reaction Conditions	Operation in experiment
80%	With aluminum (III) chloride; triphenylphosphine; In nitromethane; at 80℃; for 2h;	General procedure: In a typical reaction, alcohol (0.4 mmol) was mixed with AlCl3 (0.02 mmol, 5 mol%) and triphenylphosphine (PPh3, 0.02 mmol, 5 mol%) in nitromethane (1.0 mL). Thereafter the mixture was stirred at 80 C for 2 h. After the reaction, the mixture was cooled to room temperature, and the product was isolated using preparative thin layer chromatography (TLC, eluting solution: petroleum ether/ethyl acetate, 5/1 (v/v)). Tests for substrate scope were all performed with an analogous procedure.

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 8463 - 8466
[2]Cuihua Xuebao/Chinese Journal of Catalysis,2016,vol. 37,p. 979 - 986
[3]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1935,vol. 201,p. 833
Bulletin de la Societe Chimique de France,1935,vol. <5> 2,p. 633,636, 637
[4]Zhurnal Obshchei Khimii,1949,vol. 19,p. 1927,1939
Chem.Abstr.,1950,p. 1955
[5]Chemisches Zentralblatt,1901,vol. 72,p. 624
[6]Journal of the Chemical Society,1925,vol. 127,p. 94
[7]Journal of Organic Chemistry,1938,vol. 3,p. 62,72
[8]Oriental Journal of Chemistry,2012,vol. 28,p. 1141 - 1145

2
[ 611-69-8 ]
[ 768-49-0 ]

Yield	Reaction Conditions	Operation in experiment
92%Spectr.	With silver trifluoromethanesulfonate; at 90℃;	General procedure: In general, the respective alcohol and three equivalents of AgOTf were added to an NMR tube and covered with dioxane-d8 (0.5 mL). The samples were heated at 90 C and monitored by 1H NMR with spectra recorded at the 1- and 4-hour mark, then every 24 h for five days. Yields were determined 1H NMR spectroscopy using a mesitylene internal standard.

Reference： [1]Canadian Journal of Chemistry,1989,vol. 67,p. 689 - 698
[2]Journal of Organic Chemistry,1996,vol. 61,p. 324 - 328
[3]Journal of the American Chemical Society,1928,vol. 50,p. 554
[4]Helvetica Chimica Acta,1982,vol. 65,p. 2061 - 2070
[5]ChemSusChem,2010,vol. 3,p. 695 - 697
[6]Inorganica Chimica Acta,2019,vol. 489,p. 224 - 229

3
[ 768-49-0 ]
[ 10152-58-6 ]

Yield	Reaction Conditions	Operation in experiment
> 99%	With dihydrogen peroxide;Ru(2,2':6',2''-terpyridine)(2,6-pyridinedicarboxylate); In tert-Amyl alcohol; at 20℃; for 12h;Product distribution / selectivity;	In a typical experiment, the ruthenium complex [Ru(2,2':6',2-terpyridine)(pyridine-2,6-dicarboxylate)] (VI-1) (0.0025 mmol) is stirred in tert-amyl alcohol (9 ml) at room temperature and the olefin of the formula (III) (0.5 mmol) is added. A solution of 30% strength hydrogen peroxide (1.5 mmol) in t-amyl alcohol (0.83 ml) is metered into this mixture over a period of 12 hours. The reaction is then quenched by addition of water (10 ml) and Na2SO3 (0.5 g) and the mixture is extracted with ethyl acetate (20 ml). After the organic phase has been dried, aliquots are analysed by means of gas chromatography. To isolate the epoxides, the solvent is removed by distillation and the product is, if appropriate, purified by column chromatography.

Reference： [1]Patent: US2006/161011,2006,A1 .Location in patent: Page/Page column 5
[2]Organic Syntheses,1997,vol. 74,p. 91 - 91
[3]Angewandte Chemie - International Edition,2014,vol. 53,p. 4359 - 4363
    Angew. Chem.,2014,vol. 126,p. 4448 - 4452,5
[4]Journal of the American Chemical Society,2011,vol. 133,p. 4710 - 4713
[5]Tetrahedron Letters,1984,vol. 25,p. 2691 - 2694
[6]Journal of the American Chemical Society,2005,vol. 127,p. 13672 - 13679
[7]Catalysis science and technology,2013,vol. 3,p. 706 - 714
[8]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1906,vol. 143,p. 649
    Annales de Chimie (Cachan, France),1907,vol. <8> 10,p. 354
[9]Bulletin de la Societe Chimique de France,1926,vol. <4> 39,p. 776
[10]Journal of the American Chemical Society,1981,vol. 103,p. 6455 - 6460
[11]Journal of the Chemical Society. Perkin transactions I,1993,p. 1345 - 1358
[12]Bulletin of the Chemical Society of Japan,1984,vol. 57,p. 2681 - 2682
[13]Journal of the Chemical Society. Chemical communications,1982,p. 1352 - 1353
[14]Journal of the American Chemical Society,1995,vol. 117,p. 9243 - 9250
[15]Organic Letters,2005,vol. 7,p. 987 - 990
[16]Tetrahedron Asymmetry,2006,vol. 17,p. 372 - 376
[17]Journal of Organometallic Chemistry,2006,vol. 691,p. 4419 - 4433
[18]Journal of Molecular Structure,1983,vol. 99,p. 259 - 266
[19]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1921,vol. 172,p. 388
    Bulletin de la Societe Chimique de France,1921,vol. <4> 29,p. 817,819
[20]European Journal of Organic Chemistry,2008,p. 4867 - 4870
[21]Inorganica Chimica Acta,2013,vol. 406,p. 301 - 306
[22]ChemCatChem,2019,vol. 11,p. 4907 - 4915

4
[ 768-49-0 ]
[ 20907-13-5 ]

Yield	Reaction Conditions	Operation in experiment
90%	With 4-methylmorpholine N-oxide; In water; acetone; at 20℃; for 3h;Inert atmosphere;	General procedure: To an acetone-H2O (2:1, v/v) solution (3 mL) of olefin (1 mmol) was added a magnetic osmium catalyst (0.02 mmol) and N-methylmorpholine N-oxide (NMO; 1.3 mmol) successively at room temperature under an argon atmosphere. After stirring the resulting mixture, the dihydroxylation reaction was completed (monitored by TLC). After the reaction mixture was slightly evaporated to remove acetone, a magnetic osmium catalyst was separated by magnetic decantation using an external magnet followed by washing with H2O, and the recovered magnetic osmium catalyst was reused for subsequent dihydroxylation reactions.

Reference： [1]Journal of the American Chemical Society,2001,vol. 123,p. 9220 - 9221
[2]Tetrahedron,2010,vol. 66,p. 8536 - 8543
[3]Advanced Synthesis and Catalysis,2006,vol. 348,p. 1734 - 1742
[4]Tetrahedron Letters,2011,vol. 52,p. 3137 - 3140
[5]Tetrahedron Letters,2010,vol. 51,p. 808 - 810
[6]Synlett,2013,vol. 24,p. 947 - 950
[7]Chemical and Pharmaceutical Bulletin,2012,vol. 60,p. 1594 - 1598
[8]Organic Letters,2003,vol. 5,p. 185 - 187
[9]Tetrahedron Letters,2008,vol. 49,p. 1071 - 1075
[10]Journal of the American Chemical Society,2001,vol. 123,p. 1365 - 1371
[11]Canadian Journal of Chemistry,1955,vol. 33,p. 1002,1025
[12]Journal of the American Chemical Society,1999,vol. 121,p. 11229 - 11230
[13]Chemistry - A European Journal,2016,vol. 22,p. 17552 - 17556
[14]Journal of the American Chemical Society,2017,vol. 139,p. 5149 - 5155

5
[ 2173-69-5 ]
[ 768-49-0 ]

Reference： [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1922,vol. 174,p. 1212

6
[ 768-49-0 ]
[ 5912-93-6 ]

Reference： [1]Journal of the American Chemical Society,1985,vol. 107,p. 3935
[2]Canadian Journal of Chemistry,1971,vol. 49,p. 2143 - 2151
[3]Chemische Berichte,1981,vol. 114,p. 2116 - 2131
[4]Bulletin of the Chemical Society of Japan,2003,vol. 76,p. 355 - 361
[5]Journal of the Chemical Society. Perkin transactions I,1988,p. 2847 - 2854
[6]Justus Liebigs Annalen der Chemie,1973,p. 419 - 431

7
[ 768-49-0 ]
[ 34966-91-1 ]

Reference： [1]Bulletin of the Chemical Society of Japan,2003,vol. 76,p. 355 - 361
[2]Journal of the American Chemical Society,1963,vol. 85,p. 2624 - 2627
[3]Journal of the Chemical Society. Perkin transactions I,1988,p. 2847 - 2854
[4]Justus Liebigs Annalen der Chemie,1973,p. 419 - 431
[5]Journal of Organic Chemistry,1998,vol. 63,p. 169 - 176

8
[ 760-32-7 ]
[ 201230-82-2 ]
[ 151-05-3 ]
[ 3290-53-7 ]
[ 538-93-2 ]
[ 768-49-0 ]

Yield	Reaction Conditions	Operation in experiment
1: 17% 2: 11% 3: 45%	In benzene at 140℃;

Reference： [1]Chatani,N.; Fujii,S.; Yamasaki,Y. [Journal of the American Chemical Society, 1986, vol. 108, p. 7361]

9
[ 768-49-0 ]
[ 14898-86-3 ]
[ 34857-28-8 ]
[ 1196-00-5 ]

Reference： [1]Journal of Organic Chemistry,1982,vol. 47,p. 5074 - 5083

10
[ 65693-16-5 ]
[ 768-49-0 ]

Reference： [1]Tetrahedron Letters,1980,vol. 21,p. 27 - 30

11
[ 21816-03-5 ]
[ 64-19-7 ]
[ 3290-53-7 ]
[ 768-49-0 ]
[ 151-05-3 ]

Yield	Reaction Conditions	Operation in experiment
	activation volume, var.: temp., pressure;

Reference： [1]Sera, Akira; Yamada, Hiroaki; Masaki, Hitoshi [Chemistry Letters, 1980, p. 1533 - 1536]

12
[ 329-98-6 ]
[ 67-64-1 ]
[ 768-49-0 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1991,p. 408 - 410

13
[ 768-49-0 ]
[ 10152-58-6 ]
[ 10152-58-6 ]

Yield	Reaction Conditions	Operation in experiment
	With dihydrogen peroxide;Ru(tpy-myrt)(pydic); In tert-Amyl alcohol; at 20℃; for 12h;Product distribution / selectivity;	The ruthenium complex (VI-3) (0.0025 mmol) was stirred in tert-amyl alcohol (9 ml) at room temperature and 1-phenyl-2-methylpropene (0.5 mmol) was added. A solution of 30% strength hydrogen peroxide (1.5 mmol) in t-amyl alcohol (0.83 ml) was metered into this mixture over a period of 12 hours. The reaction was then quenched by addition of water (10 ml) and Na2SO3 (0.5 g) and the mixture was extracted with ethyl acetate (20 ml). After the organic phase had been dried, the epoxide yield was determined by means of gas chromatography. Yield: 96% of theory; enantiomeric excess=+54% ((R)-(+)-1-phenyl-2-methylpropene oxide is the enantiomer present in excess).
	With Oxone; tetra(n-butyl)ammonium hydrogensulfate; edetate disodium; sodium hydrogencarbonate; methyl 4,6-O-(R)-benzylidene-2-O-methyl-alpha-D-arabinohexopyranosid-3-ulose; In 1,2-dimethoxyethane; water; at 0℃;pH 8.0;	General procedure: To a solution of the alkene (25-33) (0.2 mmol) in 1,2-dimethoxyethane (5 mL) were added chiral ketones 18-24 (0.2 mmol) and n-Bu4NHSO4 (5 mg). The reaction mixture was cooled to 0 C into an ice-water bath. Oxone (0.4 mmol) was dissolved in a solution of Na2EDTA 4×10-4 M (2 mL), and NaHCO3 (1.2 mmol) was dissolved in a solution of Na2EDTA 4×10-4 M (2 mL). The two solutions were added separately to the reaction mixture (first the Oxone solution, and then the NaHCO3 solution) dropwise over a period of 1 h. The pH of the mixture was maintained at about 8.0. The reaction mixture was stirred until TLC showed that the epoxidation reaction was finished (2-3 h), and then diluted with water (10 mL). The solution was extracted with dichloromethane (3×10 mL), dried (MgSO4), and evaporated to dryness. The crude reaction mixture obtained was purified by flash chromatography, using a mixture of hexane-ethyl acetate (80:1) as eluent, (50:1 for methylindene), to afford the pure alkene epoxide. The eluent was changed to a mixture of hexane-ethyl acetate (2.5:1 for ketones 18 and 19, 4.5:1 for 20, 4:1 for 21 and 22, 1:3.5 for 23, 1.5:1 for 24) and the chiral ketone was recovered in 70-75%.

Reference： [1]Angewandte Chemie - International Edition,2012,vol. 51,p. 8243 - 8246
[2]Journal of the American Chemical Society,1997,vol. 119,p. 11224 - 11235
[3]Journal of Organic Chemistry,1998,vol. 63,p. 8475 - 8485
[4]Journal of Organic Chemistry,1998,vol. 63,p. 8475 - 8485
[5]Angewandte Chemie - International Edition,2004,vol. 43,p. 5255 - 5260
Angewandte Chemie,2004,vol. 116,p. 5367 - 5372
[6]Organic Letters,2005,vol. 7,p. 3393 - 3396
[7]Tetrahedron Asymmetry,2005,vol. 16,p. 3536 - 3561
[8]Tetrahedron Asymmetry,2006,vol. 17,p. 372 - 376
[9]Advanced Synthesis and Catalysis,2004,vol. 346,p. 263 - 267
[10]Chemistry - A European Journal,2006,vol. 12,p. 1875 - 1888
[11]Patent: US2006/161011,2006,A1 .Location in patent: Page/Page column 5
[12]European Journal of Organic Chemistry,2009,p. 6009 - 6018
[13]Tetrahedron,2011,vol. 67,p. 7057 - 7065

14
[ 2173-69-5 ]
infusorial earht [ No CAS ]
[ 768-49-0 ]

Reference： [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1922,vol. 174,p. 1212

15
[ 7719-09-7 ]
[ 2173-69-5 ]
[ 768-49-0 ]
[ 767-99-7 ]
[ 515-40-2 ]

Reference： [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1922,vol. 174,p. 1212

16
[ 513-37-1 ]
[ 24388-23-6 ]
[ 768-49-0 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 7438 - 7446

17
[ 513-37-1 ]
[ 98-80-6 ]
[ 768-49-0 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 7438 - 7446

18
[ 24470-78-8 ]
[ 100-52-7 ]
[ 768-49-0 ]

Reference： [1]Journal of Organic Chemistry,2020,vol. 85,p. 4906 - 4917
[2]Journal of the American Chemical Society,2017,vol. 139,p. 13652 - 13655
[3]Angewandte Chemie - International Edition,2018,vol. 57,p. 16219 - 16223
Angew. Chem.,2018,vol. 130,p. 16453 - 16457,5
[4]Journal of the American Chemical Society,2011,vol. 133,p. 4710 - 4713
[5]Tetrahedron Asymmetry,2006,vol. 17,p. 372 - 376
[6]Journal of Organic Chemistry,2002,vol. 67,p. 8395 - 8399

19
[ 698-88-4 ]
[ 544-97-8 ]
[ 768-49-0 ]
[ 21370-53-6 ]

Reference： [1]Angewandte Chemie - International Edition,2006,vol. 45,p. 762 - 765

20
[ 100-86-7 ]
[ 108-24-7 ]
[ 3290-53-7 ]
[ 768-49-0 ]
[ 151-05-3 ]

Yield	Reaction Conditions	Operation in experiment
77 % Chromat.	In water at 200℃; for 0.00275h;

Reference： [1]Sato, Masahiro; Matsushima, Keiichiro; Kawanami, Hajime; Ikuhsima, Yutaka [Angewandte Chemie - International Edition, 2007, vol. 46, # 33, p. 6284 - 6288]

21
[ 768-49-0 ]
[ 6946-08-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 33 percent / 37percent aq. HCl, isopentylnitrite / 6 h / 15 - 20 °C 2: 25 percent / NH₃ / ethanol / 1) 12 h, 25 deg C, 2) heating 3: 56 percent / conc.HCl / 0.5 h / Heating

Reference： [1]Gnichtel, Horst; Belkien, Lutz; Totz, Wolfgang; Wawretschek, Lothar [Liebigs Annalen der Chemie, 1980, # 7, p. 1016 - 1027]

22
[ 768-49-0 ]
[ 24347-61-3 ]

Yield	Reaction Conditions	Operation in experiment
83%Chromat.	With D-glucose; In aq. phosphate buffer; Hexadecane; at 30℃; for 8h;pH 8.0;Microbiological reaction;	General procedure: To research the potential for production of other aryl vicinal diols from olefins, we then tested the E. coli (P-StyAStyBStEH) and E. coli (P-StyAStyBSpEH) for dihydroxylation of 2-methyl-1-phenyl-1-propene and alpha-methylstyrene. The E. coli (P-StyAStyBStEH) and E. coli (P-StyAStyBSpEH) were grown in 1 mL LB medium containing 50 mg/L kanamycin at 37 C. and then 2% inoculated into 25 mL M9-Glu-Y medium with 50 mg/L kanamycin. When OD600 reached 0.6, 0.5 mM IPTG was added to induce the expression of enzymes. The cells continued to grow and expressed protein for 12 hours at 22 C. before they were harvested by centrifuge (5000 g, 5 mins). The cells were resuspended in 100 mM KPB buffer (pH=8.0) to 10 g cdw/L and used in a buffer:hexadecane two-phase system (2 mL:2 mL) for biotransformation of 20 mM 2-methyl-1-phenyl-1-propene and alpha-methylstyrene. The reaction was conducted at 30 C. and 300 rpm in a 100-mL flask for 8 hours. A 100 uL aqueous sample was taken during the reaction and analyzed by reverse phase HPLC (Agilent poroshell 120 EC-C18 column, acetonitrile:water=60:40, flow rate 0.5 mL/min) to quantify the production of diols. The ee of the product diols was determined by chiral HPLC. As can be seen in Table 7, (R)-1-phenyl-2-methyl-1,2-propanediol was produced in high ee from 2-methyl-1-phenyl-1-propene by E. coli (P-StyAStyBStEH), and (S)-2-phenyl-1,2-propanediol was produced in high ee from alpha-methylstyrene by E. coli (P-StyAStyBSpEH) cells.

Reference： [1]ACS Catalysis,2014,vol. 4,p. 409 - 420
[2]Patent: US2016/97063,2016,A1 .Location in patent: Paragraph 0097-0099

23
[ 100-52-7 ]
[ 67-64-1 ]
[ 563-79-1 ]
[ 768-49-0 ]
[ 588-59-0 ]

Yield	Reaction Conditions	Operation in experiment
85%	With tin(IV) chloride; zinc; In tetrahydrofuran; at 64 - 66℃; for 1h;Inert atmosphere;	General procedure: Under N2 atmosphere, a three neck flask equipped with magnetic stirrer was charged with Zn-powder (1.5gm, 12 mmol) and 50 mLTHF solvent. The mixture was cooled at 0 0C and SnCl4 (2.3mL, 6 mmol) was added drop wise at 0 0C. The suspension was warmed to room temperature and stirred for 15 min and then heated at 64-66 0C for 1.5 h. The solution of aromatic aldehyde or ketone 6a-6c /chalcone epoxide 4a-4j/ indanone and propiophenone derivatives (1:1.5 molar ratio, 2 mmol) dissolved in THF (30 mL) was added slowly at same temperature. TLC monitoring, the reaction mixture was stirred at same temperature until the carbonyl compound was consumed in the reaction. Then, the reaction mixture was cooled and quenched with 10% aqueous NaHCO3 solution and extracted in EtOAc. The organic layer was washed with brine solution, dried with anhydrous Na2SO4 and concentrated in vacuo.The crude material was purified by column chromatography to give the desired products 2ab-2ad/8a-8g/11ab-11ad/3ab-3ao/4ab-4ac & 5ab-5ac in 55-86 % yields.

Reference： [1]Tetrahedron Letters,2015,vol. 56,p. 1555 - 1561

24
[ 611-70-1 ]
[ 768-49-0 ]

Reference： [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 8511 - 8514
Angew. Chem.,2015,vol. 54,p. 8511 - 8514,4
[2]Green Chemistry,2016,vol. 18,p. 2675 - 2681

25
[ 768-49-0 ]
(2-azido-1-chloro-2-methylpropyl)benzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%	With chlorine azide; In water; toluene; at 20℃;Flow reactor;	General procedure: (b) Flow procedureMethod A: A solution of organic substrate and acetic acid in toluene (2 mL, 0.18 M and 1.27 Mrespectively) and a solution of sodium azide and sodium hypochlorite in water (2 mL, 0.67 M and0.60 M respectively) were combined at a T-piece and reacted at 20 C in a 10 mL PFA coiled tubereactor (1mm diameter). The combined stream was collected in a vigorously stirred vial containingNaHCO3 (4 mL, sat. aq.) and was left to stir for 5-10 min. The biphasic mixture was extracted withdichloromethane (3 x 5 mL), the combined organics were dried over Na2SO4, concentrated underreduced pressure. When necessary, the crude product was purified by flash chromatography (silicagel, heptane/EtOAc).

Reference： [1]Synlett,2016,vol. 27,p. 1957 - 1962

26
[ 611-69-8 ]
[ 768-49-0 ]
[ 936-26-5 ]

Yield	Reaction Conditions	Operation in experiment
79%	With 1-pyrrolidinecarboxaldehyde; benzoyl chloride; In 1,4-dioxane; at 50℃; for 24h;Sealed tube;	According to general procedure II (chapter 2.1.2) 2-methyl-1-phenyl propanol(rac-122, 300 mg, 2.00 mmol, 1.0 equiv), FPyr (39 ilL, 41 mg, 0.40 mmol,20 mol%), dioxane (1 mL, 2 M) and BzCI (352 ilL, 426 mg, 3.00 mmol, 1.5 equiv)were combined and stirred for 24 h at 50 C. ?H-NMR of the crude product(490 mg) indicated full consumption of the starting alcohol 122, a chloride 222 toester 322 ratio of 92:8 and 6 mol% of the olefine 522 (referred to 222). Afterchromatographic purification (mass crude material/Si02 1:13) with Et20/nPen1:99 the chloride 221 was isolated as a colorless oil (274 mg). Accounting 4 mol% residual olefine 522 (rf = 0.70 in Et20/nPen 1:99) the product was obtained in a yield of 79% (1.58 mmol).M (C,0H,3C1) = 168.66 g/mol; rf (Si02, Et20/nPen 1:99) = 0.63.

Reference： [1]Patent: WO2016/202894,2016,A1 .Location in patent: Page/Page column 51; 114; 121

27
[ 67-56-1 ]
[ 768-49-0 ]
[ 13031-43-1 ]
4-(2-hydroxy-4-methoxy-4-methyl-3-phenylpentan-2-yl)phenyl acetate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2017,vol. 139,p. 13652 - 13655

28
[ 1072-14-6 ]
[ 768-49-0 ]
C₁₆H₂₈Si [ No CAS ]

Reference： [1]ACS Catalysis,2018,vol. 8,p. 2230 - 2235

29
[ 29509-34-0 ]
[ 538-93-2 ]
[ 611-69-8 ]
[ 768-49-0 ]
[ 108-95-2 ]

Yield	Reaction Conditions	Operation in experiment
1: 15.7 %Chromat. 2: 12.9 %Chromat. 3: 10.3 %Chromat. 4: 8.2 %Chromat.	With hydrogen; rhenium(VII) oxide In tetrahydrofuran at 200℃; for 3h; Autoclave;

Reference： [1]Qi, Zaojuan; Zhang, Bo; Ji, Jianwei; Li, Xinxin; Dai, Tao; Guo, Haiwei; Wang, Aiqin; Lu, Lican; Li, Changzhi [ChemPlusChem, 2018, vol. 83, # 6, p. 500 - 505]

30
[ 768-49-0 ]
[ 108-24-7 ]
2-methyl-1-phenylpropane-1,2-diyl diacetate [ No CAS ]

Reference： [1]Organic Letters,2018,vol. 20,p. 5090 - 5093

31
[ 768-49-0 ]
2,2,2-trifluoro-1-(trifluoromethyl)ethyl sulfamate [ No CAS ]
C₁₃H₁₃F₆NO₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With iodosylbenzene; silver trifluoromethanesulfonate; 4,4'-di-tert-butyl-2,2'-bipyridine; In dichloromethane; at 20℃; for 4h;Molecular sieve;	General procedure: A flame-dried reaction flask was charged with AgOTf (6.4 mg, 0.025mmol, 0.1 equiv) and the appropriate ligand (0.03 mmol, 012 equiv).CH 2 Cl 2 (4 mL) was added to the flask and the mixture was stirred vig-orously for 20 min. The alkene (0.625 mmol each, 5 equiv total), ni-trene precursor HfsNH 2 (0.25 mmol, 1 equiv) and 4A molecular sieves(1 mmol substrate/g of sieves) were then added to the reaction flask.Iodosobenzene (193 mg, 0.88 mmol, 3.5 equiv) was added in one por-tion and the reaction mixture was allowed to stir at r.t. for 4 h. Thereaction mixture was filtered through a glass frit and the filtrate con-centrated under reduced pressure. Mesitylene (5 muL, 0.0359 mmol)was added as an internal standard and the crude mixture was dilutedin deuterated solvent (CDCl 3 or C 6 D 6 , 0.6 mL). Due to the similar R f val-ues of the aziridine products, mixtures from the competition experi-ments were not purified; determination of the product ratios wascarried out using quantitative 1 H NMR and an internal standard as de-scribed above.For the purposes of isolation and characterization of all new com-pounds with Hfs protecting group as described below, the generalprocedure was followed utilizing a single alkene substrate. A commer-cially available and inexpensive tert-butylbipyridine ligand was em-ployed, even though it might not be the optimal ligand for a givenalkene substrate.

Reference： [1]Synthesis,2018,vol. 50,p. 4462 - 4470

32
[ 768-49-0 ]
[ 1186393-80-5 ]
C₁₆H₁₅F₂NO₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	With bis{rhodium[3,3'-(1,3-phenylene)bis(2,2-dimethylpropanoic acid)]; [bis(acetoxy)iodo]benzene; magnesium oxide; In dichloromethane; at 20℃; for 4h;	General procedure: A flame-dried reaction flask was charged with Rh 2 esp 2 (3.8 mg, 0.005mmol, 0.02 equiv) and CH 2 Cl 2 (4 mL) and the mixture was stirred vig-orously for 20 min. The alkene (0.625 mmol each, 5 equiv total), ni-trene precursor DfsNH 2 (0.25 mmol, 1 equiv), MgO (24.2 mg, 0.6mmol, 2.4 equiv) were added to the flask. (Diacetoxyiodo)benzene(96.6 mg, 0.3 mmol, 1.2 equiv) was added in one portion and the reac-tion mixture was allowed to stir at r.t. for 4 h. The mixture was fil-tered through a glass frit and the filtrate concentrated under reducedpressure. Mesitylene (5 muL, 0.0359 mmol) was added as internal stan-dard and the crude mixture was diluted in deuterated solvent (CDCl 3or C 6 D 6 , 0.6 mL). Due to the similar R f values of the aziridine products,the mixtures were not purified from the competition experiments;determination of the product ratios was carried out using quantita-tive 1 H NMR spectroscopy and an internal standard as describedabove.For the purposes of isolation and characterization, the general proce-dure was followed utilizing a single alkene substrate, even thoughRh 2 esp 2 may not be the optimal catalyst for all substrates.

Reference： [1]Synthesis,2018,vol. 50,p. 4462 - 4470

33
[ 768-49-0 ]
[ 53581-86-5 ]
C₁₈H₂₁ClO₃ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 16219 - 16223
Angew. Chem.,2018,vol. 130,p. 16453 - 16457,5

34
[ 201230-82-2 ]
[ 768-49-0 ]
[ 2439-44-3 ]

Reference： [1]Organic Letters,2019,vol. 21,p. 5789 - 5792

35
[ 29509-34-0 ]
[ 538-93-2 ]
[ 768-49-0 ]
[ 108-95-2 ]

Yield	Reaction Conditions	Operation in experiment
	With isopropyl alcohol at 200℃; for 3h; Autoclave; Inert atmosphere;

Reference： [1]Zhang, Bo; Qi, Zaojuan; Li, Xinxin; Ji, Jianwei; Zhang, Leilei; Wang, Hua; Liu, Xiaoyan; Li, Changzhi [Green Chemistry, 2019, vol. 21, # 20, p. 5556 - 5564]

36
[ 124-38-9 ]
[ 768-49-0 ]
[ 5669-14-7 ]

Reference： [1]Journal of the American Chemical Society,2020

37
[ 162476-91-7 ]
[ 515-40-2 ]
[ 768-49-0 ]
(1,1′-bis(diphenylphosphino)ferrocene)Ni^(I)Cl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1,1'-bis-(diphenylphosphino)ferrocene In benzene-d6 at 79.84℃;

Reference： [1]Greaves, Megan E.; Lloyd-Jones, Guy C.; Maseras, Feliu; Nelson, David J.; Ronson, Thomas O.; Sproules, Stephen [ACS Catalysis, 2020, vol. 10, # 18, p. 10717 - 10725]

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Code	Phrase
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P321
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P337	If eye irritation persists:
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
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P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
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. 768-49-0 ] {[proInfo.proName]}

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[ 768-49-0 ] Synthesis Path-Downstream 1~37

Related Functional Groups of [ 768-49-0 ]

Aryls

Alkenes

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[ 768-49-0 ]