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Chemistry
Organic Building Blocks
Aryls
1-methoxy-3-(trifluoromethyl)benzene
2-Fluoro-5-methoxybenzotrifluoride
Chemistry
Organic Building Blocks
Aryls
Fluorinated Building Blocks Ethers Phenols Trifluoromethyls Benzene Compounds
1-methoxy-3-(trifluoromethyl)benzene
1-fluoro-4-methoxybenzene 4-methoxyphenyl 1-fluoro-2-(trifluoromethyl)benzene benzyl (trifluoromethyl)benzene p-anisyl fluorobenzene

[ CAS No. 127271-65-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 127271-65-2
Chemical Structure| 127271-65-2
Chemical Structure| 127271-65-2
Structure of 127271-65-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127271-65-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 127271-65-2 ]

SDS Specification
Alternatived Products of [ 127271-65-2 ]
Product Citations

Product Details of [ 127271-65-2 ]

CAS No. :127271-65-2 MDL No. :MFCD01631405
Formula : C8H6F4O Boiling Point : -
Linear Structure Formula :- InChI Key :VUSCMOUYRPIURE-UHFFFAOYSA-N
M.W : 194.13 Pubchem ID :2774776
Synonyms :

Calculated chemistry of [ 127271-65-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.89
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 4.43
Log Po/w (MLOGP) : 3.3
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 3.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.166 mg/ml ; 0.000856 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.358 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0393 mg/ml ; 0.000202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 127271-65-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 127271-65-2 ]

* 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 [ 127271-65-2 ]

[ 127271-65-2 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 127271-65-2 ]
  • [ 100-51-6 ]
  • 1-benzyloxy-4-methoxy-2-trifluoromethyl-benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% With 1-methyl-pyrrolidin-2-one; sodium hydride at 100℃; for 1h;
76% Stage #1: benzyl alcohol With sodium hydride In 1-methyl-pyrrolidin-2-one at 20℃; for 0.5h; Stage #2: 1-fluoro-4-methoxy-2-(trifluromethyl)benzene In 1-methyl-pyrrolidin-2-one at 20 - 100℃; for 2.5h; 82.82a 82a) 1-benzyloxy-4-methoxy-2-trifluoromethyl-benzene18 g (166.67 mmol) of benzylalcohol was slowly added to a solution of 6.7 g (167.50 mmol) of sodium hydride in 148 mL NMP. The reaction mixture was stirred for 30 min at RT, then a solution of 27 g (139.09 mmol) of 1-fluoro-4-methoxy-2-trifluoromethyl-benzene in 515 mL NMP was added, and this was stirred for 30 min at RT and for 2 h at 100° C. After cooling to RT the mixture was diluted with water and extracted with ethyl acetate, the organic phase was washed with saturated sodium chloride solution, dried on sodium sulphate and evaporated down. The residue was purified by chromatography (silica gel, petroleum ether/ethyl acetate).Yield: 76% of theoryC15H13F3O2 (282.26)Mass spectrum: [M+]=282Rf=0.4 thin layer chromatography (silica gel, ethyl acetate/petroleum ether 7:93)
Reference： [1]Rodriguez, Juan R.; Agejas, Javier; Bueno, Ana B. [Tetrahedron Letters, 2006, vol. 47, # 32, p. 5661 - 5663]
[2]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - US2011/263626, 2011, A1 Location in patent: Page/Page column 53-54
  • 2
  • [ 127271-65-2 ]
  • [ 53903-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / 1-methyl-pyrrolidin-2-one / 0.5 h / 20 °C 1.2: 2.5 h / 20 - 100 °C 2.1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 4 h / 20 °C / 2585.81 Torr
Reference： [1]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - US2011/263626, 2011, A1
  • 3
  • [ 127271-65-2 ]
  • [ 1126633-18-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydride / 1-methyl-pyrrolidin-2-one / 0.5 h / 20 °C 1.2: 2.5 h / 20 - 100 °C 2.1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 4 h / 20 °C / 2585.81 Torr 3.1: potassium carbonate / dimethyl sulfoxide / 3 h / 120 °C
Reference： [1]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - US2011/263626, 2011, A1
  • 4
  • [ 127271-65-2 ]
  • [ 1126633-19-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium hydride / 1-methyl-pyrrolidin-2-one / 0.5 h / 20 °C 1.2: 2.5 h / 20 - 100 °C 2.1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 4 h / 20 °C / 2585.81 Torr 3.1: potassium carbonate / dimethyl sulfoxide / 3 h / 120 °C 4.1: diethyl ether; tetrahydrofuran / -20 - 20 °C / Inert atmosphere 4.2: Cooling with ice
Reference： [1]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - US2011/263626, 2011, A1
  • 5
  • [ 127271-65-2 ]
  • [ 1126632-95-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium hydride / 1-methyl-pyrrolidin-2-one / 0.5 h / 20 °C 1.2: 2.5 h / 20 - 100 °C 2.1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 4 h / 20 °C / 2585.81 Torr 3.1: potassium carbonate / dimethyl sulfoxide / 3 h / 120 °C 4.1: hydrogen; ammonia / Raney nickel / methanol / 3 h / 20 °C / 2585.81 Torr
Reference： [1]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - US2011/263626, 2011, A1
  • 6
  • [ 127271-65-2 ]
  • [ 1126631-68-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: sodium hydride / 1-methyl-pyrrolidin-2-one / 0.5 h / 20 °C 1.2: 2.5 h / 20 - 100 °C 2.1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 4 h / 20 °C / 2585.81 Torr 3.1: potassium carbonate / dimethyl sulfoxide / 3 h / 120 °C 4.1: hydrogen; ammonia / Raney nickel / methanol / 3 h / 20 °C / 2585.81 Torr 5.1: triethylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.08 h / 20 °C 5.2: 2 h / 20 °C 6.1: trifluoroacetic acid / dichloromethane; water / 1 h / 20 °C 7.1: triethylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.17 h / 20 °C 7.2: 72 h / 20 °C
Reference： [1]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - US2011/263626, 2011, A1
  • 7
  • [ 127271-65-2 ]
  • [ 1325762-66-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: sodium hydride / 1-methyl-pyrrolidin-2-one / 0.5 h / 20 °C 1.2: 2.5 h / 20 - 100 °C 2.1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 4 h / 20 °C / 2585.81 Torr 3.1: potassium carbonate / dimethyl sulfoxide / 3 h / 120 °C 4.1: hydrogen; ammonia / Raney nickel / methanol / 3 h / 20 °C / 2585.81 Torr 5.1: triethylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.08 h / 20 °C 5.2: 2 h / 20 °C 6.1: trifluoroacetic acid / dichloromethane; water / 1 h / 20 °C
Reference： [1]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - US2011/263626, 2011, A1
  • 8
  • [ 127271-65-2 ]
  • [ 1126631-89-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: sodium hydride / 1-methyl-pyrrolidin-2-one / 0.5 h / 20 °C 1.2: 2.5 h / 20 - 100 °C 2.1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 4 h / 20 °C / 2585.81 Torr 3.1: potassium carbonate / dimethyl sulfoxide / 3 h / 120 °C 4.1: hydrogen; ammonia / Raney nickel / methanol / 3 h / 20 °C / 2585.81 Torr 5.1: triethylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.08 h / 20 °C 5.2: 2 h / 20 °C 6.1: trifluoroacetic acid / dichloromethane; water / 1 h / 20 °C 7.1: triethylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.17 h / 20 °C 7.2: 20 - 40 °C
Reference： [1]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - US2011/263626, 2011, A1
  • 9
  • [ 127271-65-2 ]
  • C24H27F3N2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: sodium hydride / 1-methyl-pyrrolidin-2-one / 0.5 h / 20 °C 1.2: 2.5 h / 20 - 100 °C 2.1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 4 h / 20 °C / 2585.81 Torr 3.1: potassium carbonate / dimethyl sulfoxide / 3 h / 120 °C 4.1: hydrogen; ammonia / Raney nickel / methanol / 3 h / 20 °C / 2585.81 Torr 5.1: triethylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 0.08 h / 20 °C 5.2: 2 h / 20 °C
Reference： [1]Current Patent Assignee: C.H. Boehringer Sohn AG & Co. KG - US2011/263626, 2011, A1
  • 10
  • [ 127271-65-2 ]
  • 3-(2,5-dimethoxy-4-(trifluoromethyl)phenyl)pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dimethyl sulfoxide / 19 h / 120 °C / Inert atmosphere 2: 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; trifluorormethanesulfonic acid / dichloromethane / 3 h / 20 °C / Darkness; Inert atmosphere 3: sodium carbonate; bis-triphenylphosphine-palladium(II) chloride; tri-tert-butyl phosphine / 1,4-dioxane; water; toluene / 120 °C / Microwave irradiation; Inert atmosphere; Sealed tube
Reference： [1]Current Patent Assignee: LOPHORA APS - US2021/137908, 2021, A1
  • 11
  • [ 127271-65-2 ]
  • 1-bromo-2,5-dimethoxy-4-(trifluoromethyl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dimethyl sulfoxide / 19 h / 120 °C / Inert atmosphere 2: 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; trifluorormethanesulfonic acid / dichloromethane / 3 h / 20 °C / Darkness; Inert atmosphere
Reference： [1]Current Patent Assignee: LOPHORA APS - US2021/137908, 2021, A1
  • 12
  • [ 127271-65-2 ]
  • (2,5-dimethoxy-4-(trifluoromethyl)phenyl)boronic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: dimethyl sulfoxide / 19 h / 120 °C / Inert atmosphere 2.1: 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; trifluorormethanesulfonic acid / dichloromethane / 3 h / 20 °C / Darkness; Inert atmosphere 3.1: n-butyllithium / 0.33 h / -78 °C / Inert atmosphere 3.2: 20 h / -78 - 20 °C
Reference： [1]Current Patent Assignee: LOPHORA APS - US2021/137908, 2021, A1
  • 13
  • [ 127271-65-2 ]
  • C18H24F3NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: dimethyl sulfoxide / 19 h / 120 °C / Inert atmosphere 2.1: 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; trifluorormethanesulfonic acid / dichloromethane / 3 h / 20 °C / Darkness; Inert atmosphere 3.1: n-butyllithium / 0.33 h / -78 °C / Inert atmosphere 3.2: 20 h / -78 - 20 °C 4.1: caesium carbonate / 1,4-dioxane / 1 h / 150 °C / Microwave irradiation; Sealed tube; Inert atmosphere
Reference： [1]Current Patent Assignee: LOPHORA APS - US2021/137908, 2021, A1
  • 14
  • [ 127271-65-2 ]
  • [ 124-41-4 ]
  • [ 84355-10-2 ]
YieldReaction ConditionsOperation in experiment
98% In dimethyl sulfoxide at 120℃; for 19h; Inert atmosphere; 1,4-Dimethoxy-2-(trifluoromethyl)benzene [0454] To a flame dried round-bottom flask, backfilled with argon gas, containing a solution a solution of No.8 sodium methoxide (40.52 g, 750 mmol) in anhydrous degassed No.3 DMSO (150 mL) was added No.8 1-fluoro-4-methoxy-2-(trifluromethyl)benzene (14.56 g, 75 mmol). The reaction was stirred at 120°C. for 19 h until full consumption of starting material was observed by NMR. The reaction was quenched with No.8 ice H2O (700 mL) and organics were extracted with Et2O (3200 mL). The combined organic phases were washed with H2O (2200 mL), followed by brine (200 mL), then dried over MgSO4, filtered and concentrated in vacuo to give the desired No.8 dimethoxy benzene as a clear No.8 oil. The oil crystalized into a solid over the course of several days and was of sufficiently high purity to use without further purification (15.21 g, 98%). TLC Rf=0.45 (20% EtOAc in Heptane v/v); 1H-NMR (400 MHz, CDCl3) δ 7.12 (d, J=3.1Hz, 1H), 7.02 (dd, J=9.0, 3.1Hz, 1H), 6.94 (d, J=9.0 Hz, 1H), 3.86 (s, 3H), 3.80 (s, 3H).); 13C-NMR (151 MHz, CDCl3) δ 153.12, 151.70, 126.27, 124.47, 122.66, 120.85, 119.90, 119.69, 119.49, 119.28, 118.27, 113.77, 113.00, 112.96, 56.75, 56.06; HPLC tR=26.79 min (Method A)
Reference： [1]Current Patent Assignee: LOPHORA APS - US2021/137908, 2021, A1 Location in patent: Paragraph 0454

Tags: 127271-65-2 synthesis path| 127271-65-2 SDS| 127271-65-2 COA| 127271-65-2 purity| 127271-65-2 application| 127271-65-2 NMR| 127271-65-2 COA| 127271-65-2 structure

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Technical Information

• Acetal Formation • Acidity of Phenols • Alkyl Halide Occurrence • An Alkane are Prepared from an Haloalkane • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Chan-Lam Coupling Reaction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conjugate Additions of p-Benzoquinones • Conversion of Amino with Nitro • Decomposition of Arenediazonium Salts to Give Phenols • Deprotonation of Methylbenzene • Diazo Coupling • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Electrophilic Substitution of the Phenol Aromatic Ring • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Etherification Reaction of Phenolic Hydroxyl Group • Ethers Synthesis from Alcohols with Strong Acids • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Halogenation of Phenols • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Kolbe-Schmitt Reaction • Nitration of Benzene • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Phenols • Pechmann Coumarin Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Ethers • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reductive Removal of a Diazonium Group • Reimer-Tiemann Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Oxacyclopropane • Sulfonation of Benzene • Synthesis of Alcohols from Tertiary Ethers • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Vilsmeier-Haack Reaction
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Chemical Structure| 1373920-61-6

[ 1373920-61-6 ]

4-Fluoro-3-Methyl-5-(trifluoromethyl)phenol

Similarity: 0.90

Aryls

Chemical Structure| 1214344-33-8

[ 1214344-33-8 ]

2-Fluoro-4-methoxy-1-(trifluoromethyl)benzene

Similarity: 0.95

Chemical Structure| 1799420-90-8

[ 1799420-90-8 ]

1,3-Difluoro-4-methoxy-2-(trifluoromethyl)benzene

Similarity: 0.91

Chemical Structure| 151868-17-6

[ 151868-17-6 ]

2-Fluoro-1-methoxy-3-(trifluoromethyl)benzene

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Chemical Structure| 1233541-64-4

[ 1233541-64-4 ]

4-Ethoxy-2-fluorobenzotrifluoride

Similarity: 0.91

Chemical Structure| 1373920-61-6

[ 1373920-61-6 ]

4-Fluoro-3-Methyl-5-(trifluoromethyl)phenol

Similarity: 0.90

Ethers

Chemical Structure| 1214344-33-8

[ 1214344-33-8 ]

2-Fluoro-4-methoxy-1-(trifluoromethyl)benzene

Similarity: 0.95

Chemical Structure| 1799420-90-8

[ 1799420-90-8 ]

1,3-Difluoro-4-methoxy-2-(trifluoromethyl)benzene

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Chemical Structure| 151868-17-6

[ 151868-17-6 ]

2-Fluoro-1-methoxy-3-(trifluoromethyl)benzene

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Chemical Structure| 1233541-64-4

[ 1233541-64-4 ]

4-Ethoxy-2-fluorobenzotrifluoride

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Chemical Structure| 1373921-03-9

[ 1373921-03-9 ]

(2-Fluoro-5-methoxy-3-(trifluoromethyl)phenyl)methanol

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Trifluoromethyls

Chemical Structure| 1214344-33-8

[ 1214344-33-8 ]

2-Fluoro-4-methoxy-1-(trifluoromethyl)benzene

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Chemical Structure| 1799420-90-8

[ 1799420-90-8 ]

1,3-Difluoro-4-methoxy-2-(trifluoromethyl)benzene

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Chemical Structure| 151868-17-6

[ 151868-17-6 ]

2-Fluoro-1-methoxy-3-(trifluoromethyl)benzene

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Chemical Structure| 1233541-64-4

[ 1233541-64-4 ]

4-Ethoxy-2-fluorobenzotrifluoride

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Chemical Structure| 1373920-61-6

[ 1373920-61-6 ]

4-Fluoro-3-Methyl-5-(trifluoromethyl)phenol

Similarity: 0.90

; ;