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[ CAS No. 652-31-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 652-31-3
Chemical Structure| 652-31-3
Chemical Structure| 652-31-3
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Product Details of [ 652-31-3 ]

CAS No. :652-31-3 MDL No. :MFCD00007971
Formula : C7H2F5NO Boiling Point : -
Linear Structure Formula :- InChI Key :WPWWHXPRJFDTTJ-UHFFFAOYSA-N
M.W :211.09 Pubchem ID :69547
Synonyms :

Calculated chemistry of [ 652-31-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.33
TPSA : 43.09 Ų

Pharmacokinetics

GI absorption : High
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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.28 mg/ml ; 0.00604 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 3.31 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.086 mg/ml ; 0.000407 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 652-31-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 652-31-3 ]

* 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 [ 652-31-3 ]

[ 652-31-3 ] Synthesis Path-Downstream   1~80

  • 1
  • [ 652-31-3 ]
  • [ 14560-21-5 ]
YieldReaction ConditionsOperation in experiment
(i) LiAlH4, Et2O, (ii) BCl3, toluene; Multistep reaction;
  • 2
  • [ 652-31-3 ]
  • [ 1548-77-2 ]
YieldReaction ConditionsOperation in experiment
With lithium aluminium tetrahydride In diethyl ether
  • 4
  • [ 652-31-3 ]
  • [ 122616-98-2 ]
YieldReaction ConditionsOperation in experiment
83% With sodium azide In water; acetone for 8h; Heating;
With sodium azide Yield given;
  • 6
  • [ 58749-38-5 ]
  • [ 73750-54-6 ]
  • [ 652-31-3 ]
  • [ 2285-06-5 ]
YieldReaction ConditionsOperation in experiment
0.3 g With pyridine In dichloromethane at 0℃; for 1h;
  • 7
  • [ 652-31-3 ]
  • [ 643-79-8 ]
  • [ 345937-19-1 ]
  • [ 81110-96-5 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide In water 10 deg C, 20 min, then room temp., 5h; Yield given. Yields of byproduct given;
  • 8
  • [ 652-31-3 ]
  • [ 1548-74-9 ]
YieldReaction ConditionsOperation in experiment
With ammonia In methanol
  • 9
  • [ 2251-50-5 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
92% With ammonia; In water; at 20℃; for 0.5h; To the saturated aqueous solution of ammonia (70 mL) in a 100 mL glass pentafluorobenzoyl chloride (2) (8.5 g, 37 mmol) was carefully added dropwise with intensive stirring at r.t. The abundant white precipitate was filtered out in vacuo, washed with water 5 times and air dried to a constant weight. White solid; yield: 7.1 g (92 %); mp 147.4-147.7 C (150 C [35]).
  • 10
  • [ 652-31-3 ]
  • [ 54856-83-6 ]
  • N-<(N,N-Dimethylamino)methyliden>pentafluorobenzamid [ No CAS ]
YieldReaction ConditionsOperation in experiment
4% With boron trifluoride diethyl etherate; sodium hexamethyldisilazane In tetrahydrofuran; dichloromethane -78 deg C, 5 min; room temp., 2 h;
  • 11
  • [ 652-31-3 ]
  • [ 28293-53-0 ]
YieldReaction ConditionsOperation in experiment
92% With ammonium hydroxide; zinc at 20℃; for 4h;
88% With sodium tetrahydroborate In dimethyl sulfoxide
90 %Chromat. With phenylsilane; 2-H-1,3-di-tert-butyl-2,3-dihydro-1H-1,3,2-diazaphosphole In acetonitrile at 65℃; Inert atmosphere; Schlenk technique;
  • 12
  • [ 652-31-3 ]
  • [ 28293-53-0 ]
  • [ 16582-94-8 ]
YieldReaction ConditionsOperation in experiment
With [2,2]bipyridinyl; nickel dichloride; zinc In water; N,N-dimethyl-formamide for 4h;
  • 14
  • [ 106-28-5 ]
  • [ 652-31-3 ]
  • 2,3,5,6-Tetrafluoro-4-[(E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yloxy]benzamide [ No CAS ]
  • 2,3,5,6-Tetrafluoro-6-[(E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yloxy]benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 19% 2: 3% With sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate In dichloromethane for 61h;
  • 15
  • [ 67-56-1 ]
  • [ 361448-17-1 ]
  • [ 652-31-3 ]
  • 3-amino-5-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-1,2,4-oxadiazole [ No CAS ]
  • [ 361448-19-3 ]
YieldReaction ConditionsOperation in experiment
1: 15% 2: 25% 3: 10% Stage #1: methanol; 3-pentafluorobenzoylamino-4-methylfurazan With ammonia In methanol for 1.5h; Irradiation; Stage #2: In methanol for 24h;
  • 16
  • [ 499099-69-3 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
97% With water at 50℃;
  • 17
  • [ 652-31-3 ]
  • [ 73750-53-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 97 percent / tert-butyl hypochlorite / CCl4 / Heating 2: 72 percent / sulfur powder / 1 h / 100 - 115 °C
  • 18
  • [ 652-31-3 ]
  • [ 73750-54-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 97 percent / tert-butyl hypochlorite / CCl4 / Heating 2: 98 percent / selenium powder / CH2Cl2 / 2 h / 0 °C
  • 19
  • [ 652-31-3 ]
  • C7ClF5NO(1-)*Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 97 percent / tert-butyl hypochlorite / CCl4 / Heating 2: sodium bis(trimethylsilyl)amide / 1,2-dimethoxy-ethane
  • 20
  • [ 652-31-3 ]
  • C7ClF5NOSe(1-)*Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 97 percent / tert-butyl hypochlorite / CCl4 / Heating 2: sodium bis(trimethylsilyl)amide / 1,2-dimethoxy-ethane 3: selenium / 1,2-dimethoxy-ethane
  • 21
  • [ 773-82-0 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
95% With [OsCl26-p-cymene)(PMe2OH)]; water at 80℃; for 1.5h; Inert atmosphere; Sealed tube;
94% With fac-[(CO)3Mn(iPr2P(CH2)2PiPr2)(triflato)]; water In tetrahydrofuran at 100℃; for 18h; Glovebox; Inert atmosphere; Schlenk technique;
92% With N-ethyl-N-hydroxy-ethanamine; water; copper diacetate In ethanol at 35℃; for 3h;
91% With [Ru(η6-C6Me6)Cl2(tris(dimethylamino)phosphine)]; water at 100℃; for 0.0833333h; Inert atmosphere; Sealed tube;
91% With C19H23Cl2N6PRuS3*3ClH; water at 100℃; for 0.5h; Inert atmosphere; Schlenk technique;
90% With [RuCl2-{κ(1)(P)-Ph2P(3-NHt-BuCH2C6H4)}(η(6)-1,3,5-C6H3Me3)]; water at 100℃; for 24h; Inert atmosphere; Sealed tube;
88% With C14H30ClN3PRh; water at 100℃; for 24h; Inert atmosphere; Schlenk technique;
85% With [RuCl233-C10H16){PMe2(OH)}]; water at 60℃; for 0.5h; Inert atmosphere; Schlenk technique; Sealed tube;
85% With [RuCl26-p-cymene)(P(4-C6H4F)2Cl)]; water at 40℃; for 10h; Sealed tube; Inert atmosphere;
85% With [RuCl233-2,7-dimethylocta-2,6-diene-1,8-diyl)(PMe2OH)] In water at 60℃; for 0.5h; Inert atmosphere; Sealed tube;
83% With [Ru(OTf){η61(P)-PPh2-binaphthyl}{PPh2(OH)}][OTf] In water at 100℃; for 5h; Inert atmosphere; Sealed tube;
75% With RuCl2(η6-C6Me6)(1-benzyl-3,5-diaza-1-azonia-7-phosphaadamantane chloride); water at 100℃; for 1h; Inert atmosphere; Neutral aq. solution; chemoselective reaction;
65% With water at 120℃; for 50h; Inert atmosphere;
Multi-step reaction with 2 steps 1: 99 percent / SO3 / 24 h / 20 °C 2: 97 percent / water / 50 °C
With sodium carbonate In not given hydrolysis at 100°C, 1 h;
With Na2CO3 In not given hydrolysis at 100°C, 1 h;

Reference: [1]González-Fernández, Rebeca; Crochet, Pascale; Cadierno, Victorio; Menéndez, M. Isabel; López, Ramón [Chemistry - A European Journal, 2017, vol. 23, # 60, p. 15210 - 15221]
[2]Garduño, Jorge A.; Arévalo, Alma; Flores-Alamo, Marcos; García, Juventino J. [Catalysis science and technology, 2018, vol. 8, # 10, p. 2606 - 2616]
[3]Marcé, Patricia; Lynch, James; Blacker, A. John; Williams, Jonathan M. J. [Chemical Communications, 2016, vol. 52, # 7, p. 1436 - 1438]
[4]Location in patent: experimental part Garcia-Alvarez, Rocio; Diez, Josefina; Crochet, Pascale; Cadierno, Victorio [Organometallics, 2011, vol. 30, # 20, p. 5442 - 5451]
[5]Garcia-Alvarez, Rocio; Zablocka, Maria; Crochet, Pascale; Duhayon, Carine; Majoral, Jean-Pierre; Cadierno, Victorio [Green Chemistry, 2013, vol. 15, # 9, p. 2447 - 2456]
[6]Location in patent: experimental part Garcia-Alvarez, Rocio; Diez, Josefina; Crochet, Pascale; Cadierno, Victorio [Organometallics, 2010, vol. 29, # 17, p. 3955 - 3965]
[7]Tomas-Mendivil, Eder; Garcia-Alvarez, Rocio; Vidal, Cristian; Crochet, Pascale; Cadierno, Victorio [ACS Catalysis, 2014, vol. 4, # 6, p. 1901 - 1910]
[8]Tomás-Mendivil, Eder; Suárez, Francisco J.; Díez, Josefina; Cadierno, Victorio [Chemical Communications, 2014, vol. 50, # 68, p. 9661 - 9664]
[9]González-Fernández, Rebeca; González-Liste, Pedro J.; Borge, Javier; Crochet, Pascale; Cadierno, Victorio [Catalysis science and technology, 2016, vol. 6, # 12, p. 4398 - 4409]
[10]Tomás-Mendivil, Eder; Francos, Javier; González-Fernández, Rebeca; González-Liste, Pedro J.; Borge, Javier; Cadierno, Victorio [Dalton Transactions, 2016, vol. 45, # 34, p. 13590 - 13603]
[11]Toms-Mendivil, Eder; Menndez-Rodrguez, Luca; Francos, Javier; Crochet, Pascale; Cadierno, Victorio [RSC Advances, 2014, vol. 4, # 108, p. 63466 - 63474]
[12]Location in patent: scheme or table Cadierno, Victorio; Francos, Javier; Gimeno, Jose [Chemistry - A European Journal, 2008, vol. 14, # 22, p. 6601 - 6605]
[13]Matsuoka, Aki; Isogawa, Takahiro; Morioka, Yuna; Knappett, Benjamin R.; Wheatley, Andrew E. H.; Saito, Susumu; Naka, Hiroshi [RSC Advances, 2015, vol. 5, # 16, p. 12152 - 12160]
[14]Utkina; Michurin; Shishulina [Russian Journal of Organic Chemistry, 2002, vol. 38, # 6, p. 889 - 894]
[15]Aroskar, E. N.; Brown, P. J. N.; Plevey, R. G.; Stephens, R. [Journal of the Chemical Society C: Organic][Journal of the Chemical Society [Section] C: Organic, 1968, p. 1569 - 1575]
[16][Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101]
  • 22
  • [ 652-31-3 ]
  • 2,3,5-Trifluoro-6-hydroxy-4-[(E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yloxy]benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 3 percent / aq. NaOH; Bu4N(+)HSO4(-) / CH2Cl2 / 61 h 2: 50 percent / aq. NaOH; Bu4N(+)HSO4(-) / toluene / 168 h
  • 23
  • [ 652-31-3 ]
  • [ 122590-80-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium azide 2: 50 percent / saturated NH3 / dimethylsulfoxide / 120 h / 75 °C
Multi-step reaction with 2 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 49 percent / NH3 / dimethylsulfoxide / 120 h / 75 °C
  • 24
  • [ 652-31-3 ]
  • 4-azido-2-nitro-3,5,6-trifluorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium azide 2: 50 percent / saturated NH3 / dimethylsulfoxide / 120 h / 75 °C 3: CF3CO3H
Multi-step reaction with 3 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 49 percent / NH3 / dimethylsulfoxide / 120 h / 75 °C 3: 63 percent / CF3CO3H / acetonitrile / 6 h / 55 °C
  • 25
  • [ 652-31-3 ]
  • [ 126695-79-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 49 percent / NH3 / dimethylsulfoxide / 120 h / 75 °C 3: 88 percent / Amberlyst 15 / 70 h / Heating 4: 98 percent / CF3CO3H / CH2Cl2; acetonitrile / 6 h / Heating 5: 71 percent / toluene / 1.5 h / Irradiation
  • 26
  • [ 652-31-3 ]
  • [ 126695-64-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 49 percent / NH3 / dimethylsulfoxide / 120 h / 75 °C 3: 88 percent / Amberlyst 15 / 70 h / Heating
  • 27
  • [ 652-31-3 ]
  • [ 122590-78-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 64 percent / Na2O2 / H2O / 42 h / 50 °C 3: 70 percent / SOCl2 / CH2Cl2 / 36 h / Heating
  • 28
  • [ 652-31-3 ]
  • [ 122590-77-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 64 percent / Na2O2 / H2O / 42 h / 50 °C
  • 29
  • [ 652-31-3 ]
  • [ 126695-67-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 49 percent / NH3 / dimethylsulfoxide / 120 h / 75 °C 3: 88 percent / Amberlyst 15 / 70 h / Heating 4: 98 percent / 20percent aq. NaOH / H2O; methanol
  • 30
  • [ 652-31-3 ]
  • [ 126695-68-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 49 percent / NH3 / dimethylsulfoxide / 120 h / 75 °C 3: 88 percent / Amberlyst 15 / 70 h / Heating 4: 98 percent / 20percent aq. NaOH / H2O; methanol 5: 72 percent / CF3CO3H / CH2Cl2 / Heating
  • 31
  • [ 652-31-3 ]
  • N-<(4-azidotetrafluorophenyl)carbonyl>imidazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 64 percent / Na2O2 / H2O / 42 h / 50 °C 3: 70 percent / tetrahydrofuran / 1.5 h
  • 32
  • [ 652-31-3 ]
  • [ 126695-65-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 49 percent / NH3 / dimethylsulfoxide / 120 h / 75 °C 3: 88 percent / Amberlyst 15 / 70 h / Heating 4: 98 percent / CF3CO3H / CH2Cl2; acetonitrile / 6 h / Heating
  • 33
  • [ 652-31-3 ]
  • 4-azido-6-fluoro-3,5-dimethoxy-2-nitrobenzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 49 percent / NH3 / dimethylsulfoxide / 120 h / 75 °C 3: 88 percent / Amberlyst 15 / 70 h / Heating 4: 98 percent / CF3CO3H / CH2Cl2; acetonitrile / 6 h / Heating 5: 99 percent / 20percent aq. NaOH / H2O
  • 34
  • [ 652-31-3 ]
  • [ 126695-80-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 49 percent / NH3 / dimethylsulfoxide / 120 h / 75 °C 3: 88 percent / Amberlyst 15 / 70 h / Heating 4: 98 percent / CF3CO3H / CH2Cl2; acetonitrile / 6 h / Heating 5: 8 percent / toluene / 1.5 h / Irradiation
  • 35
  • [ 652-31-3 ]
  • [ 126695-58-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 64 percent / Na2O2 / H2O / 42 h / 50 °C 3: 99 percent / dicyclohexylcarbodiimide / CH2Cl2 / 25 °C
  • 36
  • [ 652-31-3 ]
  • N-succinimidyl 4-azido-2-nitro-3,5,6-trifluorobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 49 percent / NH3 / dimethylsulfoxide / 120 h / 75 °C 3: 88 percent / Amberlyst 15 / 70 h / Heating 4: 98 percent / 20percent aq. NaOH / H2O; methanol 5: 72 percent / CF3CO3H / CH2Cl2 / Heating 6: 57 percent / dicyclohexylcarbodiimide / CH2Cl2
  • 37
  • [ 652-31-3 ]
  • 4-Azido-2,3,5,6-tetrafluoro-N-[3-methyl-4-(N'-o-tolyl-guanidino)-phenyl]-benzamide; hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 83 percent / NaN3 / acetone; H2O / 8 h / Heating 2: 64 percent / Na2O2 / H2O / 42 h / 50 °C 3: 70 percent / SOCl2 / CH2Cl2 / 36 h / Heating 4: 67 mg / Et3N / dimethylformamide / 6 h
  • 38
  • [ 652-31-3 ]
  • [ 653-37-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: P2O5 / 200 °C 2: SnCl2, HCl
  • 39
  • [ 652-31-3 ]
  • [ 652-29-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: P2O5 / 200 °C
  • 40
  • [ 652-31-3 ]
  • [ 14147-05-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: P2O5 / 200 °C 2: SnCl2, HCl 3: (i) aq. NaOH, (ii) LiAlH4
  • 41
  • [ 652-31-3 ]
  • [ 5122-16-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: P2O5 / 200 °C 3: Br2
  • 42
  • [ 652-31-3 ]
  • [ 5211-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: NH3 / methanol 2: aq. NaOH 3: (i) HCO2H, H2O2, (ii) acetone 4: CH2Cl2
  • 43
  • [ 652-31-3 ]
  • [ 944-43-4 ]
  • 44
  • [ 652-31-3 ]
  • [ 5211-47-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: NH3 / methanol 2: aq. NaOH 3: (i) HCO2H, H2O2, (ii) acetone
  • 45
  • [ 652-31-3 ]
  • [ 5569-34-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: NH3 / methanol 2: HCO2H, aq. H2O2
  • 46
  • [ 602-94-8 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: PCl5 2: NH3
Multi-step reaction with 2 steps 1: phosphorus pentachloride / 2 h / Reflux 2: ammonia / water / 0.5 h / 20 °C
  • 47
  • [ 19172-47-5 ]
  • [ 652-31-3 ]
  • [ 177561-51-2 ]
YieldReaction ConditionsOperation in experiment
With acetic acid In 2,2,4-trimethylpentane; hexane; toluene 57.1 Step 1 Step 1 Preparation of pentafluorothiobenzamide: To a solution of pentafluorobenzamide (5.00 g, 23.69 mmol) in toluene (60 mL) was added Lawesson's reagent (5.70 g, 14.20 mmol) and the flask fitted with a drying tube. The reaction was refluxed overnight, cooled to room temperature, and isooctane (200 mL) was added causing a precipitate to form. The suspension was filtered (gravity) and the filtrate concentrated yielding an orange oil which solidified. Flash chromatography of this oil (1:1 hexane:methylene chloride with 2% acetic acid) yielded crude pentafluorothiobenzamide as a white solid (mp 92°-93° C.) which was used without any further purification.
  • 48
  • N-(pentafluorobenzoyl)rhodamine [ No CAS ]
  • [ 70533-96-9 ]
  • [ 652-31-3 ]
  • pentafluorobenzoyl amide, L-leucine amide, hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride In 1,4-dioxane; methanol; trifluoroacetic acid 13 Preparation of Rhodamine 110, pentafluorobenzoyl amide, L-leucine amide, hydrochloride (Compound 13-Leu): Example 13 Preparation of Rhodamine 110, pentafluorobenzoyl amide, L-leucine amide, hydrochloride (Compound 13-Leu): Rhodamine 110, pentaflurobenzoyl amide, t-BOC-L-leucine amide (Compound 13-Leu-t-BOC; 100 mg, 0.13 mmol) is dissolved in trifluoroacetic acid (5 mL) at 0° C., and the resulting solution is stirred at the temperature for 30 min. This reaction solution is evaporated in vacuo to dryness. The residue is redissolved in methanol (2 mL), and 1M HCl/dioxane (0.15 mL, 0.15 mmol) is slowly added. To the solution is carefully added ether (10 mL) with shaking. The precipitate thus formed is collected by centrifugation. This solubilization/precipitation process is repeated twice to afford Compound 13-Leu as a colorless solid (48 mg, yield: 51%).
  • 49
  • Fe(dmpe)2(H)2 [ No CAS ]
  • [ 652-31-3 ]
  • [ 125051-21-0 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran-d8 byproducts: H2; Irradiation (UV/VIS); detected by NMR;
  • 50
  • FeH(C6H4P(C6H5)CH2CH2P(C6H5)2)((C6H5)2PCH2CH2P(C6H5)2) [ No CAS ]
  • [ 652-31-3 ]
  • trans-FeH(C6F5CONH)(1,2-bis(diphenylphosphino)ethane)2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran-d8 heating; detected by NMR;
  • 51
  • cis-RuH(naphthyl)(1,2-bis(dimethylphosphino)ethane)2 [ No CAS ]
  • [ 652-31-3 ]
  • [ 125076-54-2 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran-d8 byproducts: naphthalene; adding amide to soln. of Ru complex (NMR tube, He atmosphere), heating; detected by NMR;
  • 52
  • chlorohydrido(2,6-bis(di-tert-butylphosphinito)phen-1-yl)iridium(III) [ No CAS ]
  • [ 652-31-3 ]
  • [ 884605-13-4 ]
YieldReaction ConditionsOperation in experiment
79% With sodium t-butanolate In benzene under Ar; Ir-contg. compd. (0.16 mmol), NaO(t)Bu (0.192 mmol), NH2C(O)C6H5 (0.192 mmol) and benzene were added to a Schlenk flask; the mixt. wasstirred for 1.5 h at room temp.; the soln. was filtered through a syringe filter and benzene was sublimedat 0°C; elem. anal.;
  • 53
  • [ 2251-50-5 ]
  • [ 108-91-8 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
63.8% 7 N-(2-methvlcvclohexvl)-2,3,4,5,6-pentafluoro-benzamide EXAMPLE 7 N-(2-methvlcvclohexvl)-2,3,4,5,6-pentafluoro-benzamide The title compound was prepared in a similar manner to Example 5 using cyclohexyl amine and 2,3,4,5,6-pentafluorobenzoyl chloride. A white solid was obtained in a yield of 63.8%. 1H NMR (CDCl3) δ 1.17-1.29 (m, 3H), 1.38-1.47 (m, 2H), 1.63-1.67 (m, 1H), 1.73-1.77 (m, 2H), 2.01-2.05 (m, 2H), 3.98 (m, 1H), 5.83 (br.s, 1H), MS (294.1, M+H).
  • 54
  • [ 921194-46-9 ]
  • [ 2251-50-5 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
Synthesis of the N-(4-isopropoxy-3-vinylphenyl)pentafluorobenzamide compound 6c Using the general procedure for obtaining amides from 4-isopropoxy-3-vinylaniline 5 (39 mg; 0.22 mmol) and with pentafluorobenzoyl chloride (38 μL), pentafluorobenzamide is obtained after chromatography on silica gel (eluent: CH2Cl2/EP (9:1)) in the form of a pink solid (75 mg, 92%). Rf (CH2Cl2/EP (9:1))=0.71 NMR 1H (400 MHz, CDCl3) δ (ppm): 7.70 (s, 1H, NH); 7.59 (d, 1H, 4J=2.7 Hz, H7); 7.46 (dd, 1H, 3J=8.9 Hz, 4J=2.7 Hz, H5); 7.02 (dd, 1H, 3Jcis=11.2 Hz, 3Jtrans=17.8 Hz, H9); 6.87 (d, 1H, 3J=8.9 Hz, H4); 5.73 (dd, 1H, 2Jgem=1.3 Hz, 3Jtrans=17.9 Hz, H10a); 5.27 (dd, 1H, 2Jgem=1.3 Hz, 3Jcis=11.2 Hz, Hp); 4.52 (sept., 1H, 3J=6.1 Hz, H2); 1.35 (d, 6H, 3J=6.1 Hz, H1) NMR 19F (376.5 MHz, CDCl3) δ (ppm): -140.5 (d, 2F, 3JF·F=16 Hz, F72); -150.5 (t, 1F, 3JF·F=20 Hz, F14); -160.1 (dt, 2F, 3JF·F=20 Hz, 3JF·F=15 Hz, F13) NMR 13C (100 MHz, CDCl3) δ (ppm): 155.2 (C=O); 152.9 (C3); 145.5-142.9-138.9-136.4 (C12, C13, C14); 131.1 (C9); 129.6 (C8); 128.6 (C6); 121.2 (C7); 119.0 (C5); 115.1 (C4); 114.8 (C10); 111.6 (C11); 71.4 (C2); 22.1 (Cl)
  • 55
  • [ 827-15-6 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: FeCl3 / N,N-dimethyl-formamide 2: Na2CO3 / not given
  • 56
  • [ 344-07-0 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide 2: Na2CO3 / not given
  • 57
  • [ 344-04-7 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: FeCl3 / N,N-dimethyl-formamide 2: Na2CO3 / not given
  • 58
  • [ 20925-85-3 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: Na2CO3 / not given
Multi-step reaction with 2 steps 2: Na2CO3 / not given
  • 59
  • [ 653-37-2 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: pyridine / benzene 2: Na2CO3 / not given
38 %Chromat. With hydroxylamine hydrochloride; zinc trifluoromethanesulfonate In toluene at 100℃; for 24h; General procedure for the synthesis of nitriles: A pressure tube was charged with an appropriate amount of Zn(OTf)2 (0.036 mmol, 5.0 mol %), the corresponding aldehyde (0.72 mmol) and hydroxylamine hydrochloride (1.2 equiv, 0.86 mmol). After the addition of toluene (2.0 mL) the reaction mixture was stirred in a preheated oil bath at 100 °C for 24 h. The mixture was cooled in an ice bath and biphenyl (internal standard) was added. The solution was diluted with dichloromethane and an aliquot was taken for GC-analysis (30 m Rxi-5 ms column, 40-300 °C). The solvent was carefully removed and the residue was purified by column chromatography (n-hexane/ethyl acetate). The analytical properties of the corresponding nitriles are in agreement with the literature.
Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; pyridine / methanol / 24 h / 20 °C 2: [RuCl22-C6H6){P(NMe2)3}]; water / 1 h / 100 °C / Inert atmosphere; Sealed tube
  • 60
  • [ 55102-19-7 ]
  • [ 652-31-3 ]
  • [Ru2(μ-Cl)(μ-H)(μ-pentafluorobenzamidato)2(PPh3)4] [ No CAS ]
  • [Ru2(μ-Cl)(μ-H)(μ-pentafluorobenzamidato)2(PPh3)4] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In toluene excess of ligand, refluxing under N2 for 1.5 h; cooling, concn. (reduced pressure; sepn. of oil), recrystn. (CH2Cl2/MeOH); product mixt. not sepd., detd. by (1)H-, (31)P- and (19)F-NMR spectroscopy; total yield 60%;
  • 61
  • [ 41756-81-4 ]
  • [ 652-31-3 ]
  • [Ru2(μ-Cl)(μ-H)(μ-pentafluorobenzamidato)2(PPh3)4] [ No CAS ]
  • [Ru2(μ-Cl)(μ-H)(μ-pentafluorobenzamidato)2(PPh3)4] [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In toluene excess of ligand and Et3N, refluxing under N2 for 4 h (addn. of furtherEt3N after 2 h); cooling, concn. (reduced pressure; sepn. of oil), recrystn. (CH2Cl2/MeOH); product mixt. not sepd., detd. by (1)H- and (31)P-NMR spectroscopy; total yield 60%;
  • 62
  • [ 27318-28-1 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
93% With [RuCl22-C6H6){P(NMe2)3}]; water at 100℃; for 1h; Inert atmosphere; Sealed tube;
90% With cis,cis,trans-[RuCl22-(P,N)-2-Ph2PC6H4CH=NOH}2] In water at 100℃; for 2h; Sealed tube; Inert atmosphere;
87% With C19H23Cl2N6PRuS3*3ClH; water at 100℃; for 7h; Inert atmosphere; Schlenk technique;
82% With [PdCl2{κ2-(P,N)-2-Ph2PC6H4CH=NOH}] In water at 100℃; for 24h; Inert atmosphere; Sealed tube;

  • 64
  • [ 653-37-2 ]
  • [ 773-82-0 ]
  • [ 652-31-3 ]
YieldReaction ConditionsOperation in experiment
90% With [Ru(η6-C6Me6)Cl2(tris(dimethylamino)phosphine)]; hydroxylamine hydrochloride; sodium hydrogencarbonate In water at 100℃; for 7h; Inert atmosphere; Sealed tube; Green chemistry;
  • 65
  • Cp*Ir(CO)(COOH)(C6F4CN) [ No CAS ]
  • [ 652-31-3 ]
  • [ 1448423-79-7 ]
  • [ 1448423-81-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In diethyl ether; water for 24h; Inert atmosphere; Schlenk technique; Overall yield = ~ 90 %; 4.5. Synthesis of Cp*Ir(CO)(C6F4CN)[C(OH)(NH2)C6F5], 7a To a carius tube containing 2, freshly prepared from 1 (10 mg, 0.0261 mmol), sodium hydroxide pellets (200 mg, 5.00 mmol), ether (1 ml), C6F5CONH2 (6 mg, 0.0284 mmol) and deionized water (0.25 ml) were added. Effervescence was observed immediately. The resulting orange mixture was stirred for 24 h, after which the organic layer was orange in colour. Volatiles were removed under reduced pressure to obtain an orange oil. The 1H and 19F NMR spectra showed the presence of 4 and 7a, in a 1:9 ratio. The presence of 4 was attributed to incomplete removal of C6F5CN after the synthesis of 2. Leaving a solution of 7a in CDCl3 to stand resulted in precipitation and apparent decomposition to unidentified compounds. Repeating the procedure with PhCONH2 (3mg, 0.0248mmol) or tBuCONH2 (3mg, 0.0297mmol) in place of C6F5CONH2 yielded 7b or 7c, respectively, as the major product.
  • 66
  • [ 652-31-3 ]
  • [ 1570134-48-3 ]
  • [ 1570135-32-8 ]
YieldReaction ConditionsOperation in experiment
84% With copper diacetate; sodium carbonate In dimethyl sulfoxide at 80℃; for 6h; Inert atmosphere;
  • 67
  • [ 652-31-3 ]
  • [ 100-39-0 ]
  • N-benzyl-2,3,4,5,6-pentafluorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% With sodium hydride In tetrahydrofuran; mineral oil at 20℃;
  • 68
  • [ 652-31-3 ]
  • [ 100-52-7 ]
  • N,N'-(phenylmethylene)bis(2,3,4,5,6-pentafluorobenzamide) [ No CAS ]
YieldReaction ConditionsOperation in experiment
20% With zinc(II) chloride In toluene for 24h; Reflux; Inert atmosphere; N,N0-(phenylmethylene)bis(2,3,4,5,6-pentafluorobenzamide) (7) 2,3,4,5,6-Pentafluorobenzamide (842mg, 4mmol) and benzaldehyde(203mL, 2mmol) were dissolved in dry toluene(5mL). ZnCl2 (,5mg) was added as a catalyst and thereaction mixture was refluxed for 24 hours under nitrogen.A white precipitate was formed over time and the productwas isolated using hot vacuum filtration washing withdiethyl ether. Yield 20 %; m.p. 253.0-256.0 °C. 1H NMR(400MHz, DMSO-d6) δ ppm 9.95 (d, J 7.96Hz, 2H),7.46-7.48(m, 4H), 7.38-7.42(m,1 H), 6.90(t, J 7.94Hz,1H). 13C NMR (101MHz, DMSO-d6) δ ppm 156.7 (CO),144.9 (ArC), 142.5 (ArC), 140.5 (ArC) 138.6 (ArC), 138.2(ArC), 136.2 (ArC), 129.1 (ArCH), 128.9 (ArCH), 126.7(ArCH), 112.5 (ArC), 58.6 (CH) LR-MS-ESI2- (m/z): 553[M + Na+. HR-MS-ESI-(m/z): Calc C21H9O2N2F10511.0499 [M H]. Meas 511.0511 [M +H+, Error 2.3ppm. Calc. C21H8O2N2NaF10 533.0318 [M + Na]+. Meas.533.0330 [M +Na+. Error 2.25 ppm.
  • 69
  • [ 652-31-3 ]
  • [ 503-48-0 ]
  • [ 1452162-37-6 ]
YieldReaction ConditionsOperation in experiment
53% In N,N-dimethyl-formamide at 20 - 80℃; for 12h; Inert atmosphere; 4.1.1.24 N-benzyl-3,5-dihydroxy-3-methylpentanamide (29a) General procedure: To a solution of (±)-mevalonolactone (1, 97%, 134mg, 1.00mmol) in DMF (1mL) was added benzyl amine (131μL, 1.20mmol) at room temperature, and the mixture was stirred at 80°C for 12h. After being evaporated, the residue was partitioned between AcOEt and H2O. The organic layer was washed with brine, dried (Na2SO4), and evaporated. The residue (29a, light yellow oil) was used without further purification.
  • 70
  • [ 652-31-3 ]
  • triethyl((3-ethylpent-3-yl)peroxy)silane [ No CAS ]
  • [ 80527-42-0 ]
YieldReaction ConditionsOperation in experiment
99% With copper(l) iodide; 1,10-Phenanthroline In benzene at 60℃; for 0.25h; Inert atmosphere;
99% With copper(l) iodide; 1,10-Phenanthroline In benzene at 60℃; for 0.25h; Inert atmosphere; 1 General procedure for the Cu-catalyzed mono-N-alkylation of primary amides using acyclic alkylsilyl peroxides (Tables 1-3) General procedure: To a suspension of primary amide (0.2 mmol, 1.0 equiv), CuI (1.9 mg, 5 mol%) and 1,10-phenanthroline (1.8 mg, 5 mol%) in benzene (0.5 mL) was added alkylsilyl peroxide 1 (0.3 mmol, 1.5 equiv) under argon atmosphere. The reaction mixture was stirred at 60°C for 2h. After cooling to room temperature, the reaction mixture was concentrated and analyzed by 1H NMR for the determination of NMR yield using DMF as an internal standard. The residue was purified by flash column chromatography on silica gel (eluting with ethyl acetate/hexane=2/3) to afford a corresponding product.
  • 71
  • [ 5796-97-4 ]
  • [ 652-31-3 ]
  • [ 80527-42-0 ]
YieldReaction ConditionsOperation in experiment
63% With copper(l) iodide; 1,10-Phenanthroline In benzene at 100℃; for 1h; Inert atmosphere;
  • 72
  • [ 652-31-3 ]
  • [ 771-60-8 ]
YieldReaction ConditionsOperation in experiment
92% With bromine; sodium hydroxide In water; acetonitrile at 80℃; 2 68 g of sodium hydroxide was added to 1200 g of water at 0 to 10 °C. 75 g of bromine was added dropwise to an aqueous solution of sodium hydroxide, and the mixture was stirred at 0 to 10 °C for 1 hour. 90 g of pentafluorobenzamide solid was added to the above reaction solution in portions to control the reaction at an internal temperature of 80 °C. After completion of the reaction, the temperature was lowered to 20 °C, 200 g of methyl tert-butyl ether was added to the reaction solution, stirring, standing, stratified, the organic phase was concentrated at 30 °C, To obtain 69 g of pentafluoroaniline, yield 89.5%. After HPLC analysis, the content of >95%. The organic solvent was changed in the same manner as in Example 1, and the results are shown in Table 1.
  • 73
  • [ 67-56-1 ]
  • [ 652-31-3 ]
  • [ 21132-29-6 ]
YieldReaction ConditionsOperation in experiment
75% With sodium bromide In acetonitrile at 60℃; for 6h; Electrochemical reaction; Green chemistry;
  • 74
  • [ 652-31-3 ]
  • [ 28293-53-0 ]
  • 2,3,6-trifluorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 90% 2: 10% With water; triethylphosphine In 1,4-dioxane at 120℃; for 4h; Schlenk technique; Inert atmosphere; Glovebox;
  • 75
  • [ 652-31-3 ]
  • [ 60-24-2 ]
  • 2,3,5,6-tetrafluoro-4-(2-hydroxyethylthio)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With triethylamine In acetonitrile at 20℃; for 74h; 4.2.4 2,3,5,6-Tetrafluoro-4-(2-hydroxyethylthio)benzamide (6) To the solution of 3 (3.5 g, 16.5 mmol) in acetonitrile (40 mL) 2-mercaptoethanol (1.4 g, 18.0 mmol) and triethylamine (5 mL, 36 mmol) were added. The reaction mixture was stirred at r.t. in a closed flask for 74 h. After evaporation of the solvents in vacuo, water (20 mL) was added. The mixture was extracted with ethyl acetate (3 × 50 mL). The combined organic layers were washed with H2O (20 mL) and dried (MgSO4). After evaporation of the solvent in vacuo, the crude product was purified by washing with hexane (10 mL). White solid; yield: 4.1 g (92 %); mp 170.4-170.9 °C. IR (KBr): 3377, 3142, 2953, 2891, 2792, 1674, 1637, 1468, 1410, 1255, 1118, 1047, 970, 831, 663, 578, 453 cm-1. 1H NMR (300 MHz, Acetone-d6): δ = 7.70 (s, 1H, H1), 7.49 (s, 1H, H1’), 4.08 (t, J (H10,H9) = 5.6 Hz, 1H, H10), 3.71 (q, J (H9,H8) ≈ J (H9,H10) = 6.2 Hz, 2H, H9), 3.14 (t, J (H8,H9) = 6.4 Hz, 2H, H8). 13C NMR (126 MHz, Acetone-d6): δ = 158.9 (t, C7), 146.6 (ddt, 1J (C2,F2) = 244.5 Hz, 2J (C2,F3) = 14.5 Hz, C2, C6), 143.0 (ddm, 1J (C3,F3) = 249.6 Hz, 2J (C3,F2) = 16.6 Hz, C3, C5), 117.1 (t, 2J (C4,F3) = 21.2 Hz, C4), 115.8 (t, 2J (C1,F2) = 20.4 Hz, C1), 61.2 (s, C9), 36.8 (t, J (C8,F3) = 2.8 Hz, C8). 19F NMR (282 MHz, Acetone-d6): δ = -133.2 (dm, J (F2,F3) = 23 Hz, 2F, F2, F6), -142.0 (dm, J (F3,F2) = 23 Hz, 2F, F3, F5). HRMS (EI): m/z [M]+ calcd for C9H7F4O2NS: 269.0128; found: 269.0125. Anal. Calcd for C9H7F4O2NS: C, 40.15; H, 2.62; N, 5.20. Found: C, 40.28; H, 2.61; N, 4.92.
  • 76
  • [ 652-31-3 ]
  • 2,3,5,6-tetrafluoro-4-(2-hydroxyethylsulfonyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / acetonitrile / 74 h / 20 °C 2: dihydrogen peroxide / water; trifluoroacetic acid / 5 h / 20 °C
  • 77
  • [ 652-31-3 ]
  • 5,6,8-trifluoro-4,4-dioxo-2,3-dihydrobenzo[b][1,4]oxathiine-7-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / acetonitrile / 74 h / 20 °C 2: dihydrogen peroxide / water; trifluoroacetic acid / 5 h / 20 °C 3: triethylamine / acetonitrile / 520 h / 20 °C
  • 78
  • [ 652-31-3 ]
  • 2,3,4,5,6-pentafluorobenzylamine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: lithium 2,6-di-tert-butylphenolate / neat (no solvent) / 18 h / 60 °C / Inert atmosphere; Glovebox; Schlenk technique 2: sodium hydroxide / water; diethyl ether / 1 h
  • 79
  • [ 652-31-3 ]
  • [ 25015-63-8 ]
  • C19H26B2F5NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
52 %Spectr. With lithium 2,6-di-tert-butylphenolate In neat (no solvent) at 60℃; for 18h; Inert atmosphere; Glovebox; Schlenk technique;
28 %Spectr. In neat (no solvent) at 100℃; for 13h; Glovebox;
  • 80
  • [ 652-31-3 ]
  • [ 108-24-7 ]
  • [ 609-09-6 ]
  • diethyl α-acetoxy-α-(pentafluorobenzoylamino)malonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% In toluene at 100℃; for 4h; Molecular sieve;
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