[ CAS No. 5467-99-2 ] {[proInfo.proName]}

Name: 5467-99-2|Benzyl 4-methylbenzoate|95%
Brand: Ambeed
SKU: A535959
Price: 10.0 USD
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Quality Control of [ 5467-99-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 5467-99-2 ]

Product Details of [ 5467-99-2 ]

CAS No. :	5467-99-2	MDL No. :	MFCD04347391
Formula :	C₁₅H₁₄O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNXGEZSXCGDUSD-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	230518
Synonyms :

Calculated chemistry of [ 5467-99-2 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.17
TPSA :	26.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0134 mg/ml ; 0.000059 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.6
Solubility :	0.00573 mg/ml ; 0.0000253 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.000895 mg/ml ; 0.00000395 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.65

Safety of [ 5467-99-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5467-99-2 ]

* 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 [ 5467-99-2 ]

[ 5467-99-2 ] Synthesis Path-Downstream 1~49

1
[ 103-83-3 ]
[ 99-75-2 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	at 210℃;

Reference： [1]Eliel; Anderson [Journal of the American Chemical Society, 1952, vol. 74, p. 547]

2
[ 5815-08-7 ]
[ 5467-99-2 ]
[ 20973-74-4 ]

Yield	Reaction Conditions	Operation in experiment
	at 160℃;

Reference： [1]Bredereck,H. et al. [Chemische Berichte, 1968, vol. 101, # 12, p. 4048 - 4056]

3
[ 60410-77-7 ]
[ 20194-18-7 ]
[ 5467-99-2 ]
[ 83078-39-1 ]
[ 53724-36-0 ]

Yield	Reaction Conditions	Operation in experiment
1: 70% 2: 90% 3: 1%	In diethyl ether; ethanol at 0℃; for 3h;

Reference： [1]Kato, Shinzi; Shibahashi, Hiroshi; Katada, Tomonori; Takagi, Takashi; Noda, Ippei; et al. [Liebigs Annalen der Chemie, 1982, # 7, p. 1229 - 1244]

4
[ 5467-99-2 ]
[ 120-12-7 ]
[ 620-47-3 ]
[ 613-12-7 ]

Yield	Reaction Conditions	Operation in experiment
1: 20% 2: 13% 3: 30%	at 400℃;

Reference： [1]Ganesan, K.; Pillai, C. N. [Tetrahedron, 1989, vol. 45, # 3, p. 877 - 888]

5
[ 874-60-2 ]
[ 100-51-6 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
89%	With triethylamine In acetone at 20℃; Cooling with ice;
88%	With triethylamine In diethyl ether for 5h; Heating;

Reference： [1]Al-Shawabkeh, Jumana D.; Al-Nadaf, Afaf H.; Dahabiyeh, Lina A.; Taha, Mutasem O. [Medicinal Chemistry Research, 2014, vol. 23, # 1, p. 127 - 145]
[2]Strazzolini, Paolo; Giumanini, Angelo G.; Verardo, Giancarlo [Tetrahedron, 1994, vol. 50, # 1, p. 217 - 254]

6
[ 81386-30-3 ]
[ 100-51-6 ]
[ 140-11-4 ]
[ 30377-13-0 ]
[ 5467-99-2 ]
[ 7753-06-2 ]

Yield	Reaction Conditions	Operation in experiment
	at 200℃; for 3h; Further byproducts given;

Reference： [1]Brown, Jonathan W.; Clack, Dennis W.; Wilson, David A. [Journal of the Chemical Society. Perkin transactions II, 1988, p. 117 - 122]

Yield	Reaction Conditions	Operation in experiment
	Verseifungsgeschwindigkeit in W.-Dioxan 2:3 (v:v) bei 35grad;

8
[ 100-44-7 ]
[ 5467-99-2 ]

Reference： [1]Rueggeberg; Ginsburg; Frantz [Journal of the American Chemical Society, 1945, vol. 67, p. 2154]

9
[ 201230-82-2 ]
[ 624-31-7 ]
[ 100-51-6 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
83%	With 1,8-diazabicyclo[5.4.0]undec-7-ene In benzene at 120℃; for 3h;
78%	With Cs₂CO₃ at 80℃; for 20h; Microwave irradiation; Sealed tube;
73%	With triethylamine In benzene at 140℃; for 6h;

70%	With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; 1,10-Phenanthroline; potassium carbonate In N,N-dimethyl-formamide at 130℃; for 36h; Glovebox;
39 %Spectr.	With 1,4-diaza-bicyclo[2.2.2]octane; ammonium carbamate In toluene at 95℃; for 24h;

Reference： [1]Ramesh, Chinnasamy; Kubota, Yoshihiro; Miwa, Minoru; Sugi, Yoshihiro [Synthesis, 2002, # 15, p. 2171 - 2173]
[2]Vico Solano, Marta; González Miera, Greco; Pascanu, Vlad; Inge, A. Ken; Martín-Matute, Belén [ChemCatChem, 2018, vol. 10, # 5, p. 1089 - 1095]
[3]Ramesh, Chinnasamy; Nakamura, Ryo; Kubota, Yoshihiro; Miwa, Minoru; Sugi, Yoshihiro [Synthesis, 2003, # 4, p. 501 - 504]
[4]Liu, Ning; Wu, Xianqing; Wang, Chenglong; Qu, Jingping; Chen, Yifeng [Chemical Communications, 2022, vol. 58, # 29, p. 4643 - 4646]
[5]Tinnis, Fredrik; Verho, Oscar; Gustafson, Karl P. J.; Tai, Cheuk-Wai; Baeckvall, Jan-E.; Adolfsson, Hans [Chemistry - A European Journal, 2014, vol. 20, # 20, p. 5885 - 5889]

10
[ 99-94-5 ]
[ 100-51-6 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
90%	With 1H-imidazole; iodine; chloro-diphenylphosphine In acetonitrile for 5h; Reflux;
90%	Stage #1: p-Toluic acid With N-chlorobenzotriazole; triphenylphosphine In dichloromethane for 0.25h; Cooling; Stage #2: benzyl alcohol With triethylamine In dichloromethane at 20℃; for 0.916667h;	Preparation of benzyl benzoate by using PPh3/NCBT General procedure: To a cold solution of PPh3 (0.327 g, 1.25 mmol) in CH2Cl2 (3 mL), freshly prepared NCBT (0.194 g,1.25 mmol) was added with continuous stirring. Benzoic acid (0.122 g, 1 mmol) was then added and stirring was continued for 15 min. Benzyl alcohol (0.270 g, 2.5 mmol) was added and the temperature was raised up to room temperature. The pale yellow solution was neutralized by triethylamine (0.175 mL). Stirring was continued for 40 min at room temperature. The progress of the reaction was followed by TLC. Upon completion of the reaction, the concentrated residue was passed through a short silica-gel column using n-hexane-ethyl acetate (8:1) as eluent. Benzyl benzoate was obtained with 95% yield after removing the solvent under reduced pressure.
89%	With 2-butyl-1,3-diphenyl-1,3,2-diazaphospholidine; 1,1'-azodicarbonyl-dipiperidine In 1,2-dichloro-ethane at 40℃;

85%	With dmap; triethylamine; trichlorophosphate In dichloromethane at 20℃; for 2h;
78%	With silica gel; zinc trifluoromethanesulfonate for 0.05h; microwave irradiation;
69%	With triphenylphosphine In acetonitrile for 6h; Heating;
26 % Chromat.	With [Cl(C₆F₁₃C₂H₄)2SnOSn(C₂H₄C₆F₁₃)2Cl]2 In various solvent(s) at 150℃; for 16h;
	With 5,5'-dimethyl-3,3′-azoisooxazole; triphenylphosphine In acetonitrile Reflux;
86 %Chromat.	With tris(1-glycyl-3-methyl imidazolium chloride-iron(III)) In neat (no solvent) at 25℃; for 6.5h; Green chemistry;
	With oxalyl dichloride; triethylamine; Triphenylphosphine oxide In acetonitrile at 20℃; for 2h; Inert atmosphere;	4 A 100 mL three-necked flask was charged with 2.80 g of triphenylphosphine oxide, evacuated to N2, 5 mL of acetonitrile was added,Under the magnetic stirring, 0.63 mL of oxalyl chloride was slowly added dropwise, and the reaction was violent and a large amount of gas was released for 10 minutes. Then 0.68 g of p-methylbenzoic acid, 0.67 mL of benzyl alcohol and a catalytic amount of triethylamine were added,The reaction was carried out at room temperature for 2 hours. The reaction was followed by TLC, quantified by column chromatography and qualitative by NMR.The ratio of developing agent (petroleum ether / ethyl acetate) was 4: 1,The yield of benzyl p-methylbenzoate obtained by column chromatography was 8.25%

Reference： [1]Location in patent: experimental part Nowrouzi, Najmeh; Mehranpour, Abdol Mohammad; Rad, Javad Ameri [Tetrahedron, 2010, vol. 66, # 50, p. 9596 - 9601]
[2]Rouhi-Saadabad, Hamed; Akhlaghinia, Batool [Journal of the Brazilian Chemical Society, 2014, vol. 25, # 2, p. 253 - 263]
[3]Huang, Hai; Kang, Jun Yong [Journal of Organic Chemistry, 2017, vol. 82, # 13, p. 6604 - 6614]
[4]Chen, Hu; Xu, Xunfu; Liu, Liu; Tang, Guo; Zhao, Yufen [RSC Advances, 2013, vol. 3, # 37, p. 16247 - 16250]
[5]Shekarriz, Marzieh; Taghipoor, Sohrab; Khalili, Ali Asghar; Jamarani, Mohammad Soleymani [Journal of Chemical Research - Part S, 2003, # 3, p. 172 - 173]
[6]Iranpoor, Nasser; Firouzabadi, Habib; Khalili, Dariush; Motevalli, Somayeh [Journal of Organic Chemistry, 2008, vol. 73, # 13, p. 4882 - 4887]
[7]Xiang, Jiannan; Orita, Akihiro; Otera, Junzo [Angewandte Chemie - International Edition, 2002, vol. 41, # 21, p. 4117 - 4119]
[8]Iranpoor, Nasser; Firouzabadi, Habib; Khalili, Dariush [Organic and Biomolecular Chemistry, 2010, vol. 8, # 19, p. 4436 - 4443]
[9]Karthikeyan, Parasuraman; Bhagat, Pundlik Rambhau; Kumar, Sellappan Senthil; Muskawar, Prashant Narayan; Aswar, Sachin Arunrao [Journal of the Iranian Chemical Society, 2012, vol. 9, # 6, p. 983 - 990]
[10]Current Patent Assignee: SHANGHAI INSTITUE OF TECHNOLOGY - CN106397195, 2017, A Location in patent: Paragraph 0027-0028

11
[ 53772-44-4 ]
[ 99-94-5 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
98%	With 2,6-dimethyl-1,4-benzoquinone In dichloromethane at 20℃; for 0.5h;

Reference： [1]Mukaiyama, Teruaki; Shintou, Taichi; Kikuchi, Wataru [Chemistry Letters, 2002, # 11, p. 1126 - 1127] Shintou, Taichi; Kikuchi, Wataru; Mukaiyama, Teruaki [Bulletin of the Chemical Society of Japan, 2003, vol. 76, # 8, p. 1645 - 1667]

12
[ 874-60-2 ]
[ 100-51-6 ]
[ 51490-06-3 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
1: 86% 2: 6%	With samarium In acetonitrile at 70℃; for 0.0333333h;

Reference： [1]Jia, Xue-Shun; Wang, Hai-Long; Huang, Qing; Kong, Ling-Long; Zhang, Wei-He [Journal of Chemical Research, 2006, # 2, p. 135 - 138]

13
[ 16518-25-5 ]
[ 100-44-7 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	at 70℃;

Reference： [1]Bhattacharya, Apurba; Patel, Nitin C.; Vasques, Tomas; Tichkule, Ritesh; Parmar, Gaurang; Wu, Jiejun [Tetrahedron Letters, 2006, vol. 47, # 4, p. 565 - 567]

14
[ 99-75-2 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 98 percent / KSCOCH₃; Triton X-405 / 150 °C 2: 70 °C

Reference： [1]Bhattacharya, Apurba; Patel, Nitin C.; Vasques, Tomas; Tichkule, Ritesh; Parmar, Gaurang; Wu, Jiejun [Tetrahedron Letters, 2006, vol. 47, # 4, p. 565 - 567]

15
[ 100-51-6 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 55 percent / pyridine / diethyl ether / 1 h / 20 °C 2: 98 percent / 2,6-dimethyl-1,4-benzoquinone / CH₂Cl₂ / 0.5 h / 20 °C
	Multi-step reaction with 2 steps 1: 55 percent / pyridine / diethyl ether / 20 °C 2: 98 percent / 2,6-dimethyl-1,4-benzoquinone / CH₂Cl₂ / 0.5 h / 20 °C

Reference： [1]Shintou, Taichi; Kikuchi, Wataru; Mukaiyama, Teruaki [Bulletin of the Chemical Society of Japan, 2003, vol. 76, # 8, p. 1645 - 1667]
[2]Mukaiyama, Teruaki; Shintou, Taichi; Kikuchi, Wataru [Chemistry Letters, 2002, # 11, p. 1126 - 1127]

16
[ 104-87-0 ]
[ 100-52-7 ]
[ 120-51-4 ]
[ 38418-10-9 ]
[ 5467-99-2 ]
[ 21086-87-3 ]

Yield	Reaction Conditions	Operation in experiment
1: 25 % Chromat. 2: 2 % Chromat. 3: 5 % Chromat. 4: 5 % Chromat.	In benzene-d6 at 20℃;
1: 9 %Spectr. 2: 6 %Spectr. 3: 6 %Spectr. 4: 6 %Spectr.	With dimethylbis(η5-pentamethylcyclopentadienyl)thorium In benzene-d6 at 25℃; for 24h;

Reference： [1]Andrea, Tamer; Barnea, Eyal; Eisen, Moris S. [Journal of the American Chemical Society, 2008, vol. 130, # 8, p. 2454 - 2455]
[2]Location in patent: experimental part Sharma, Manab; Andrea, Tamer; Brookes, Nigel J.; Yates, Brian F.; Eisen, Moris S. [Journal of the American Chemical Society, 2011, vol. 133, # 5, p. 1341 - 1356]

17
[ 17177-63-8 ]
[ 100-51-6 ]
[ 199620-15-0 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
71%	With trans-di(μ-acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium(II); caesium carbonate; XPhos In 1,4-dioxane; benzyl alcohol at 160℃; for 0.333333h; Microwave irradiation;

Reference： [1]Location in patent: scheme or table Odell, Luke R.; Sävmarker, Jonas; Larhed, Mats [Tetrahedron Letters, 2008, vol. 49, # 42, p. 6115 - 6118]

18
[ 5467-99-2 ]
[ 99-94-5 ]

Yield	Reaction Conditions	Operation in experiment
92%	With methanol; sodium tetrahydroborate; nickel(II) chloride hexahydrate at 20℃; for 0.166667h; chemoselective reaction;

Reference： [1]Location in patent: experimental part Khurana, Jitender M.; Arora, Reema [Synthesis, 2009, # 7, p. 1127 - 1130]

19
[ 104-87-0 ]
[ 100-52-7 ]
[ 120-51-4 ]
[ 38418-10-9 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
1: 15 %Spectr. 2: 6 %Spectr. 3: 6 %Spectr.	With dimethylbis(η5-pentamethylcyclopentadienyl)thorium In benzene-d6 at 25℃; for 24h;

Reference： [1]Location in patent: experimental part Sharma, Manab; Andrea, Tamer; Brookes, Nigel J.; Yates, Brian F.; Eisen, Moris S. [Journal of the American Chemical Society, 2011, vol. 133, # 5, p. 1341 - 1356]

20
[ 1303614-34-7 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
70 %Spectr.	In mesitylene-d12 at 35℃; for 144h;

Reference： [1]Location in patent: scheme or table Sather, Aaron C.; Berryman, Orion B.; Ajami, Dariush; Rebek Jr., Julius [Tetrahedron Letters, 2011, vol. 52, # 17, p. 2100 - 2103]

21
[ 5436-83-9 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: nitrosonium tetrafluoroborate; triethylamine / dichloromethane / 0 °C 2: mesitylene-d12 / 144 h / 35 °C

Reference： [1]Sather, Aaron C.; Berryman, Orion B.; Ajami, Dariush; Rebek Jr., Julius [Tetrahedron Letters, 2011, vol. 52, # 17, p. 2100 - 2103]

22
[ 874-60-2 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: nitrosonium tetrafluoroborate; triethylamine / dichloromethane / 0 °C 3: mesitylene-d12 / 144 h / 35 °C

Reference： [1]Sather, Aaron C.; Berryman, Orion B.; Ajami, Dariush; Rebek Jr., Julius [Tetrahedron Letters, 2011, vol. 52, # 17, p. 2100 - 2103]

23
[ 67-56-1 ]
[ 5467-99-2 ]
[ 99-75-2 ]

Yield	Reaction Conditions	Operation in experiment
87%	With diethylamine; lithium bromide at 20℃; for 24h; neat (no solvent);

Reference： [1]Location in patent: experimental part Abaee, M. Saeed; Akbarzadeh, Elahe; Sharifi, Roholah; Mojtahedi, Mohammad M. [Monatshefte fur Chemie, 2010, vol. 141, # 7, p. 757 - 761]

24
[ 104-87-0 ]
[ 100-39-0 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
67%	Stage #1: 4-methyl-benzaldehyde With 18-crown-6 ether; oxygen; 3,4-dimethylthiazolinium iodide; potassium carbonate In acetonitrile at 20℃; for 0.5h; Stage #2: benzyl bromide In acetonitrile at 20℃;	4.2. Typical procedure for synthesis of product 4 General procedure: To a flame-dried 25 mL two-neck flask under positive oxygen pressure were added aldehyde 1 (0.2 mmol), thiazolium salt 3 (0.2 mmol), K2CO3 (0.44 mmol), 18-crown-6 (0.132 mmol), and anhydrous oxygen-saturated CH3CN (2 mL). The resulting mixture was stirred at room temperature for 30 min, followed by addition of benzyl halide 2 (0.4 mmol) in 2 mL of CH3CN with a funnel. After completion of the reaction (monitored by TLC), the reaction mixture was filtered and the filtrate was concentrated under reduced pressure. The residue was purified by PTLC (ethyl acetate/petroleum ether=1/40) to give 4.

Reference： [1]Location in patent: experimental part Li, Yi; Du, Wenting; Deng, Wei-Ping [Tetrahedron, 2012, vol. 68, # 18, p. 3611 - 3615]

25
[ 589-18-4 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: bis-triphenylphosphine-palladium(II) chloride; para-bromotoluene; potassium carbonate / tetrahydrofuran / 20 h / 60 °C / Inert atmosphere 2: bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; benzyl chloride / 9 h / 110 °C / Inert atmosphere

Reference： [1]Liu, Chao; Tang, Shan; Zheng, Liwei; Liu, Dong; Zhang, Heng; Lei, Aiwen [Angewandte Chemie - International Edition, 2012, vol. 51, # 23, p. 5662 - 5666]

26
[ 104-87-0 ]
[ 100-51-6 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
97%	With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; benzyl chloride at 110℃; for 9h; Inert atmosphere; chemoselective reaction;
97%	With 4-methyl-3-(2,4,6-trimethylphenyl)thiazolium tetrafluoroborate; tetrabutylammomium bromide; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20℃; for 17h; Inert atmosphere; Electrochemical reaction;
90%	With manganese(IV) oxide; caesium carbonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; 1-butyl-3-methylimidazolium Tetrafluoroborate at 20℃; for 24h; Inert atmosphere;	4.2 General procedure for oxidative esterification of aldehydes General procedure: In a typical procedure, a capped vessel was charged with ionic liquid BmimBF4 (0.5 mL) and put under positive pressure of nitrogen. DBU (0.5 mmol) and Cs2CO3 (1.5 mmol) were added followed by the aldehyde (0.5 mmol) and MnO2 (1.5 mmol). The reaction mixture was stirred for a few minutes and alcohol (1.5 mmol) was added. The reaction mixture was stirred at ambient temperature for 24 h. The mixture was then filtered through a thin pad of silica, which was washed with ethyl acetate (30 mL). The filtrate was analyzed by TLC and 1H NMR and then concentrated under vacuum. The resulting residue was purified by flash chromatography on silica gel where needed.

With 2-mesityl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate; tris(2,2′-bipyrazine-N1,N1′)ruthenium(II) hexafluorophosphate; 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine In acetonitrile at 20℃;

Reference： [1]Liu, Chao; Tang, Shan; Zheng, Liwei; Liu, Dong; Zhang, Heng; Lei, Aiwen [Angewandte Chemie - International Edition, 2012, vol. 51, # 23, p. 5662 - 5666]
[2]Finney, Eric E.; Ogawa, Kelli A.; Boydston, Andrew J. [Journal of the American Chemical Society, 2012, vol. 134, # 30, p. 12374 - 12377]
[3]Chiarotto, Isabella; Feroci, Marta; Sotgiu, Giovanni; Inesi, Achille [Tetrahedron, 2013, vol. 69, # 37, p. 8088 - 8095]
[4]Zhao, Junfeng; Mueck-Lichtenfeld, Christian; Studer, Armido [Advanced Synthesis and Catalysis, 2013, vol. 355, # 6, p. 1098 - 1106]

27
[ 1218-89-9 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 4-methyl-3-(2,4,6-trimethylphenyl)thiazolium tetrafluoroborate; tetrabutylammomium bromide; 1,8-diazabicyclo[5.4.0]undec-7-ene / [D₃]acetonitrile 2: 4-methyl-3-(2,4,6-trimethylphenyl)thiazolium tetrafluoroborate; tetrabutylammomium bromide; 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 17 h / 20 °C / Inert atmosphere; Electrochemical reaction

Reference： [1]Finney, Eric E.; Ogawa, Kelli A.; Boydston, Andrew J. [Journal of the American Chemical Society, 2012, vol. 134, # 30, p. 12374 - 12377]

28
[ 99-94-5 ]
[ 108-88-3 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
96%	With di-tert-butyl peroxide; C₁₁H₂₃N₂⁽¹⁺⁾*Br₄Fe^(1-) at 110℃; for 24h;
91%	With tert.-butylhydroperoxide; 1-(n-butyl)pyridinium iodide In water at 80℃; for 8h;
85%	With tert.-butylhydroperoxide; choline chloride; tetra-(n-butyl)ammonium iodide; urea In water at 80℃; for 12h; Green chemistry;	General procedure for the synthesis of benzyl benzoates General procedure: A mixture of carboxylic acid (1 mmol), alkyl benzene (2 mmol), and TBAI (73 mg, 20 mol%), in ChCl/urea (0.5 mL), was placed in the two-necked round-bottomed flask fitted with a condenser under an air atmosphere at room temperature. Then, TBHP (70% aqueous solution, two equiv.) was added to the reaction vessel and the mixture was placed in an oil bath with magnetic stirring at 80 °C. After completion (12 h), the reaction mixture was cooled to room temperature and quenched by addition of a saturated solution of sodium thiosulfate and then the organic compound was extracted with ethyl acetate (2 × 10 mL). The combined ethyl acetate layers were dried with anhydrous Na2SO4 and filtered. The solvent was evaporated under reduced pressure to give the crude mixture, which was purified by column chromatography on silica gel (n-hexane/ethyl acetate, 20:1v/v) to afford the desired product 5.

82%

With N,N-dimethyl acetamide; trifluorormethanesulfonic acid; oxygen; palladium diacetate at 115℃; for 24h; Schlenk technique;

Reference： [1]Lu, Bing; Zhu, Fan; Sun, Hong-Mei; Shen, Qi [Organic Letters, 2017, vol. 19, # 5, p. 1132 - 1135]
[2]Mou, Fen; Sun, Yadong; Jin, Weiwei; Zhang, Yonghong; Wang, Bin; Liu, Zhiqing; Guo, Lei; Huang, Jianbin; Liu, Chenjiang [RSC Advances, 2017, vol. 7, # 37, p. 23041 - 23045]
[3]Moayyed, Mohammadesmaeil; Saberi, Dariush [Journal of the Iranian Chemical Society, 2021, vol. 18, # 2, p. 445 - 455]
[4]Liu, Hongqiang; Shi, Guangfa; Pan, Shulei; Jiang, Yuyu; Zhang, Yanghui [Organic Letters, 2013, vol. 15, # 16, p. 4098 - 4101]

29
[ 589-18-4 ]
[ 108-88-3 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
71 %Chromat.	With tert.-butylhydroperoxide; sodium dihydrogenphosphate; tetra-(n-butyl)ammonium iodide In water; acetonitrile at 80℃; for 36h; Schlenk technique;	General procedure for the aerobic oxidative esterificationreactions General procedure: Alcohol (0.50 mmol), hydrocarbon (10 mmol, 20 equiv), NaH2PO4 (74 mg, 97%, anhydrous, 0.6mmol, 1.2 equiv), Bu4NI (36.9 mg, 0.10mmol, 20 mol %), TBHP (70% aqueous solution, 0.42 mL,3.0 mmol, 6 equiv) and MeCN (2 mL) were added into a Schlenk flask with a high vacuum valve (V = 45 mL) fitting in a Radleys parallel synthesis station.1 The solution was stirred vigorously and heated at 80 oC for 36 hours. After it was cooled down to room temperature, 5 mL of water was added and the products were extracted by 15 mL of chloroform for three times. After dried by anhydrous MgSO4,the solution was diluted with methanol to 25.00 mL for GC test. The ester products for GC standard curves were synthesized independently following the reported procedures.2

Reference： [1]Liu, Lianghui; Yun, Lin; Wang, Zikuan; Fu, Xuefeng; Yan, Chun-Hua [Tetrahedron Letters, 2013, vol. 54, # 39, p. 5383 - 5386]

30
[ 106-38-7 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: lithium chloride; magnesium / tetrahydrofuran / 2 h / 20 °C / Inert atmosphere 1.2: 0.5 h / 0 °C / Inert atmosphere 1.3: 2 h / 20 °C / Inert atmosphere 2.1: triethylamine / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere

Reference： [1]Dohi, Souya; Moriyama, Katsuhiko; Togo, Hideo [European Journal of Organic Chemistry, 2013, # 34, p. 7815 - 7822]

31
[ 36930-95-7 ]
[ 100-51-6 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
371 mg	With triethylamine In tetrahydrofuran at 20℃; for 1h; Inert atmosphere;

Reference： [1]Dohi, Souya; Moriyama, Katsuhiko; Togo, Hideo [European Journal of Organic Chemistry, 2013, # 34, p. 7815 - 7822]

32
[ 5467-99-2 ]
[ 108-88-3 ]
[ 620-47-3 ]
[ 620-83-7 ]
[ 713-36-0 ]
[ 99-94-5 ]

Yield	Reaction Conditions	Operation in experiment
93%	With boron trifluoride diethyl etherate; water at 80℃; for 2h; regioselective reaction;

Reference： [1]Zhang, Shuting; Zhang, Xiaohui; Ling, Xuege; He, Chao; Huang, Ruofeng; Pan, Jing; Li, Jiaqiang; Xiong, Yan [RSC Advances, 2014, vol. 4, # 58, p. 30768 - 30774]

33
[ 619-55-6 ]
[ 100-51-6 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
75%	With cerium(IV) oxide In 1,3,5-trimethyl-benzene at 165℃; for 22h; Inert atmosphere;

Reference： [1]Siddiki, S. M. A. Hakim; Touchy, Abeda Sultana; Tamura, Masazumi; Shimizu, Ken-Ichi [RSC Advances, 2014, vol. 4, # 67, p. 35803 - 35807]

34
[ 120-51-4 ]
[ 99-94-5 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
86%	With montmorillonite KSF for 0.00555556h; Microwave irradiation; Green chemistry;

Reference： [1]Marvi; Fekri; Takhti [Russian Journal of General Chemistry, 2014, vol. 84, # 9, p. 1837 - 1840]

35
[ 38418-10-9 ]
[ 120-51-4 ]
[ 5467-99-2 ]
[ 21086-87-3 ]

Yield	Reaction Conditions	Operation in experiment
	With ruthenium(bis[2‐(ethylsulfanyl)ethyl]amine)(dichloro)(triphenylphosphine); potassium <i>tert</i>-butylate In toluene at 80℃; for 16h;

Reference： [1]Dubey, Abhishek; Khaskin, Eugene [ACS Catalysis, 2016, vol. 6, # 6, p. 3998 - 4002]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane at 20℃; for 12h;	General procedure: Owing to the excellent chloride to ester ratio 2:3 (97:3), atom economy (lowest molecular weightall aroyl chlorides) and cost efficiency inexpensive benzoyl chloride seems to be an optimal reagent.Interestingly, in the absence of DMF the yields of chloride 2 was found to be 5% for all carboxylic acid chlorides examined (Table 7), clearly demonstrating the catalytic role of DMF.

37
[ 100-51-6 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 2: di-isopropyl azodicarboxylate / dichloromethane / 36 h / 40 °C / Inert atmosphere

Reference： [1]Huang, Hai; Kang, Jun Yong [Organic Letters, 2017, vol. 19, # 3, p. 544 - 547]

38
2-(benzyloxy)-1,3-diphenyl-1,3,2-diazaphospholidine [ No CAS ]
[ 99-94-5 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
93%	With di-isopropyl azodicarboxylate In dichloromethane at 40℃; for 36h; Inert atmosphere;

Reference： [1]Huang, Hai; Kang, Jun Yong [Organic Letters, 2017, vol. 19, # 3, p. 544 - 547]

39
[ 99-94-5 ]
[ 5896-17-3 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
89%	With 1-methyl-pyrrolidin-2-one; trifluorormethanesulfonic acid In chlorobenzene at 130℃; for 24h; Inert atmosphere; Schlenk technique;

Reference： [1]Liu, Jianming; Wang, Yanyan; Yue, Yuanyuan; Liu, Na; Zhang, Jian; Zhao, Shufang; Tang, Qinghu; Zhuo, Kelei [European Journal of Organic Chemistry, 2017, vol. 2017, # 18, p. 2641 - 2647]

40
[ 874-58-8 ]
[ 100-51-6 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
346 mg	With dmap; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 0.333333h;

Reference： [1]Kwon, Young-Do; La, Minh Thanh; Kim, Hee-Kwon [New Journal of Chemistry, 2018, vol. 42, # 13, p. 10833 - 10841]

41
[ 104-87-0 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: dibromoisocyanuric acid / dichloromethane / 3 h / 20 °C 2: N-ethyl-N,N-diisopropylamine; dmap / dichloromethane / 0.33 h / 20 °C

Reference： [1]Kwon, Young-Do; La, Minh Thanh; Kim, Hee-Kwon [New Journal of Chemistry, 2018, vol. 42, # 13, p. 10833 - 10841]

42
[ 201230-82-2 ]
dimethyl (p-tolyl)sulfonium trifluoromethanesulfonate [ No CAS ]
[ 100-51-6 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
77%	With C₃₉H₃₂OP₂C₁₃H₁₂N^(1-)Pd⁽²⁺⁾*CH₃O₃S^(1-); N-ethyl-N,N-diisopropylamine In toluene at 110℃; for 12h; Inert atmosphere;

Reference： [1]Minami, Hiroko; Nogi, Keisuke; Yorimitsu, Hideki [Organic Letters, 2019, vol. 21, # 8, p. 2518 - 2522]

43
[ 106-38-7 ]
[ 104-57-4 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
74%	With palladium diacetate; 1,8-diazabicyclo[5.4.0]undec-7-ene; tri tert-butylphosphoniumtetrafluoroborate In o-xylene at 110℃; for 24h; Inert atmosphere;

Reference： [1]Lai, Ming; Qi, Xinxin; Wu, Xiao-Feng [European Journal of Organic Chemistry, 2019, vol. 2019, # 23, p. 3776 - 3778]

44
[ 624-31-7 ]
[ 100-51-6 ]
[ 199620-15-0 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium phosphate; palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene for 1.5h; Milling;

Reference： [1]van Bonn, Pit; Bolm, Carsten; Hernández, José G. [Chemistry - A European Journal, 2020, vol. 26, # 12, p. 2576 - 2580]

45
[ 22426-90-0 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
74%	With iodine; sodium carbonate In acetonitrile for 5h; Reflux;	General procedure for conversion of N-alkoxyamides (1) to carboxylic esters (2) General procedure: Sodium bicarbonate (56 mg, 0.66 mmol) and iodine (195 mg, 0.77 mmol) were added to N-(benzyloxy)benzamide (50 mg, 0.22 mmol) in anhydrous MeCN (3 mL). The mixture was heated to reflux for 5 h. It was then allowed to cool to rt, diluted with H2O (10 mL) and then extracted with EtOAc (210 mL). The combined organic extract was was hedwith saturated aqueous solution of Na2S2O3 (25 mL), H2O (10 mL), brine (10 mL), and then dried (MgSO4). It was then filtered and the filtrate was concentrated under reduced pressure to leave a residue which was purified by column chromatography on silica gel (petroleum ether:ethyl acetate 98:02) to provide the benzyl benzoate (2a)

Reference： [1]Ghosh, Subhankar; Banerjee, Jeet; Ghosh, Rajat; Chattopadhyay, Shital K. [Synthetic Communications, 2020, vol. 50, # 9, p. 1353 - 1360]

46
[ 2687-43-6 ]
[ 99-94-5 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 0.25 h / 0 °C 1.2: 16 h / 0 - 20 °C 2.1: sodium carbonate; iodine / acetonitrile / 5 h / Reflux

Reference： [1]Ghosh, Subhankar; Banerjee, Jeet; Ghosh, Rajat; Chattopadhyay, Shital K. [Synthetic Communications, 2020, vol. 50, # 9, p. 1353 - 1360]

47
[ 58824-48-9 ]
[ 108-88-3 ]
[ 140-11-4 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
1: 68% 2: 72%	With tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide In water; acetonitrile at 80℃; for 24h; Sealed tube;	Esterification of Allyl Alcohols 1 with Toluene Derivatives 2; General Procedure General procedure: Under air atmosphere, a sealable reaction tube equipped with a magnetic stir bar and covered with a rubber septum was charged with alcohol compound 1 (1.0 mmol), toluene derivative 2 (4.0 mmol), and Bu4NI (36.9 mg, 10 mol%) in MeCN (2.0 mL). To this mixture was added TBHP (70% wt/v in H2O, 6.0 equiv) at r.t. The rubber septum was then replaced by a Teflon-coated screw cap, and the reaction vessel was placed in an oil bath at 80 °C for 24 h. After the completion of the reaction (monitored by TLC), the mixture was cooled to r.t. The resulting solution was poured into a mixture of sat. aq Na2S2O3 (5 mL) and sat. aq NaHCO3 (5 mL), and extracted with EtOAc (2 ×). The combined organic layers were dried (anhyd Na2SO4) and the solvents were removed in vacuo. The residue was purified by flash chromatography on silica gel (eluent: PE/EtOAc) to give the desired product.

Reference： [1]Chen, Yaoyao; Cui, Yongmei; Jia, Xueshun; Li, Chengliang; Li, Jian; Sun, Mingming [Synthesis, 2019, vol. 51, # 19, p. 3667 - 3674]

48
[ 5467-99-2 ]
[ 25015-63-8 ]
[ 1143018-79-4 ]

Yield	Reaction Conditions	Operation in experiment
99 %Spectr.	With tris(bis(trimethylsilyl)amido)lanthanum(III) In neat (no solvent) at 25℃; for 0.333333h; chemoselective reaction;

Reference： [1]Kang, Zihan; Xu, Xiaojuan; Xue, Mingqiang; Yan, Dandan [Chinese Journal of Chemistry, 2019, vol. 37, # 11, p. 1142 - 1146]

49
[ 59046-28-5 ]
[ 100-51-6 ]
[ 95-14-7 ]
[ 5467-99-2 ]

Yield	Reaction Conditions	Operation in experiment
1: 89% 2: 88%	In neat (no solvent) at 20℃; for 2h;	General procedure for aroylation of alcohols 2a-i bygrinding with N-aroylbenzotriazoles (1a-d): General procedure: A mixture of N-aroylbenzotriazole 1 (1.0 mmol) and the corresponding alcohol 2 (2.0 mmol) was ground together in a mortar using pestle for the time described in Tables 1 and 2. Completion of the reaction was monitored by TLC in hexane:dichloromethane(1:1) solvent systems. The resulting mixture was purified by preparative thin layer chromatography (silica gel, elution with 50% dichloromethane/hexane) to provide desired ester 3 and benzotriazole (4).

Reference： [1]Hahnvajanawong, Viwat; Phungpis, Baramee [Asian Journal of Chemistry, 2021, vol. 33, # 11, p. 2671 - 2674]

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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. 5467-99-2 ] {[proInfo.proName]}

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[ 5467-99-2 ] Synthesis Path-Downstream 1~49

Related Functional Groups of [ 5467-99-2 ]

Aryls

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
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