Product Name

  • Name

    3-OXO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID METHYL ESTER

  • EINECS 1308068-626-2
  • CAS No. 769195-26-8
  • Article Data10
  • CAS DataBase
  • Density 1.331 g/cm3
  • Solubility
  • Melting Point 40-41 °C
  • Formula C11H9F3O3
  • Boiling Point 273.265 °C at 760 mmHg
  • Molecular Weight 246.186
  • Flash Point 115.458 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 769195-26-8 (3-OXO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID METHYL ESTER)
  • Hazard Symbols
  • Synonyms methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
  • PSA 43.37000
  • LogP 1.77860

Synthetic route

2-(2,4,5-trifluorophenyl)acetyl chloride
1176895-65-0

2-(2,4,5-trifluorophenyl)acetyl chloride

bromoacetic acid methyl ester
96-32-2

bromoacetic acid methyl ester

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

Conditions
ConditionsYield
Stage #1: bromoacetic acid methyl ester With iodine; magnesium In tetrahydrofuran at 45 - 50℃; Inert atmosphere;
Stage #2: 2-(2,4,5-trifluorophenyl)acetyl chloride With copper(l) iodide In tetrahydrofuran at -20 - 5℃; Grignard Reaction; Inert atmosphere;		91%
methanol
67-56-1

methanol

5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
764667-64-3

5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

Conditions
ConditionsYield
In toluene for 3h; Heating;88.7%
at 60 - 63℃;
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
764667-64-3

5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

Conditions
ConditionsYield
With methanol at 60 - 63℃;85%
In methanol Reflux;
monomethyl monopotassium malonate
38330-80-2

monomethyl monopotassium malonate

(2,4,5-trifluorophenyl)acetic acid
209995-38-0

(2,4,5-trifluorophenyl)acetic acid

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

Conditions
ConditionsYield
Stage #1: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In acetonitrile for 3.5h;
Stage #2: monomethyl monopotassium malonate With triethylamine; magnesium chloride In acetonitrile at 50℃; for 8h;
Stage #3: In acetonitrile at 30℃; for 26h;		84%
Stage #1: monomethyl monopotassium malonate With triethylamine In acetonitrile at 30 - 50℃; for 8.3h;
Stage #2: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In acetonitrile at 30℃; for 3.5h;		83%
Stage #1: monomethyl monopotassium malonate With triethylamine; magnesium chloride In acetonitrile at 30 - 50℃; Inert atmosphere;
Stage #2: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In acetonitrile at 30℃; for 5.5h; Inert atmosphere;		83%
magnesium monomethyl malonate

magnesium monomethyl malonate

(2,4,5-trifluorophenyl)acetic acid
209995-38-0

(2,4,5-trifluorophenyl)acetic acid

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

Conditions
ConditionsYield
Stage #1: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In tetrahydrofuran at 0 - 20℃;
Stage #2: magnesium monomethyl malonate In tetrahydrofuran at 20℃; for 24h;		77.3%
monomethyl monopotassium malonate
38330-80-2

monomethyl monopotassium malonate

(2,4,5-trifluorophenyl)acetic acid
209995-38-0

(2,4,5-trifluorophenyl)acetic acid

A

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

B

1,3-bis-(2,4,5-trifluoro-phenyl)-propan-2-one

1,3-bis-(2,4,5-trifluoro-phenyl)-propan-2-one

Conditions
ConditionsYield
Stage #1: (2,4,5-trifluorophenyl)acetic acid With 1,1'-carbonyldiimidazole In acetonitrile for 3.5h;
Stage #2: monomethyl monopotassium malonate With triethylamine; magnesium chloride In acetonitrile at 50℃; for 8h;
Stage #3: In acetonitrile at 30℃; for 26h;
...Expand
(2,4,5-trifluorophenyl)acetic acid
209995-38-0

(2,4,5-trifluorophenyl)acetic acid

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 95 percent / N,N-dimethylaminopyridine; N,N-diisopropylethylamine; trimethylacetylchloride / acetonitrile / 3 h / 45 °C
2: 88.7 percent / toluene / 3 h / Heating
View Scheme
Multi-step reaction with 2 steps
1.1: oxalic acid / dichloromethane; N,N-dimethyl-formamide / 25 - 30 °C
1.2: -5 °C
2.1: methanol / Reflux
View Scheme
Multi-step reaction with 2 steps
1.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 25 - 30 °C
1.2: 6 h / 50 - 55 °C
2.1: 60 - 63 °C
View Scheme
Multi-step reaction with 2 steps
1.1: thionyl chloride / chloroform / 2 h / 0 - 30 °C
2.1: magnesium; iodine / tetrahydrofuran / 45 - 50 °C / Inert atmosphere
2.2: -20 - 5 °C / Inert atmosphere
View Scheme
methanol
67-56-1

methanol

sodium 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-(2,4,5-trifluorophenyl)ethanolate
1253055-91-2

sodium 1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-(2,4,5-trifluorophenyl)ethanolate

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

Conditions
ConditionsYield
With methanesulfonic acid Reflux;
methyl 3-hydroxy-4-(2,4,5-trifluorophenyl)butanoate
1253056-13-1

methyl 3-hydroxy-4-(2,4,5-trifluorophenyl)butanoate

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

Conditions
ConditionsYield
With potassium dichromate; sulfuric acid; acetic acid at 25 - 30℃; for 24h;
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

(R)-1-phenyl-ethyl-amine
3886-69-9

(R)-1-phenyl-ethyl-amine

(Z)-3-(((R)-1-phenylethyl)amino)-4-(2,3,5-trifluorophenyl)-2-butenoic acid methyl ester

(Z)-3-(((R)-1-phenylethyl)amino)-4-(2,3,5-trifluorophenyl)-2-butenoic acid methyl ester

Conditions
ConditionsYield
With acetic acid In methanol Reflux; Large scale;98.5%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

(R)-methyl 3-hydroxy-4-(2,4,5-trifluorophenyl)butanoate
1138326-05-2

(R)-methyl 3-hydroxy-4-(2,4,5-trifluorophenyl)butanoate

Conditions
ConditionsYield
With [Ir(H)2((R)-N-((1,3-dithian-2-yl)methyl)-7'-(bis(3,5-di-tert-butylphenyl)phosphanyl)-1,1'-spirobiindanyl-7-amine)Cl]; hydrogen; sodium hydroxide In methanol at 25 - 30℃; under 7600.51 Torr; for 2h; Reagent/catalyst; Autoclave; enantioselective reaction;98%
Stage #1: 4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester With dimethylsulfide borane complex; (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole In toluene at 0 - 5℃; Inert atmosphere;
Stage #2: With methanol In toluene
With hydrogen; dichloro[(S)-(-)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]ruthenium(II) In methanol; acetic acid at 70℃; under 3620.13 Torr; for 6h; Inert atmosphere;
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

methyl 3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

methyl 3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

Conditions
ConditionsYield
With ammonium acetate In methanol for 7h; Heating;95%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

benzamide
55-21-0

benzamide

methyl 3-benzoylamino-4-(2,4,5-trifluorophenyl)-2-butenoate

methyl 3-benzoylamino-4-(2,4,5-trifluorophenyl)-2-butenoate

Conditions
ConditionsYield
With toluene-4-sulfonic acid In toluene at 110℃;95%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

methyl 3-hydroxy-4-(2,4,5-trifluorophenyl)butanoate
1253056-13-1

methyl 3-hydroxy-4-(2,4,5-trifluorophenyl)butanoate

Conditions
ConditionsYield
With sodium tetrahydroborate In methanol at 0℃;92%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

3(S)-4-(2,4,5-trifluorophenyl)-3-hydroxybenzenebutanoic acid methyl ester
868071-16-3

3(S)-4-(2,4,5-trifluorophenyl)-3-hydroxybenzenebutanoic acid methyl ester

Conditions
ConditionsYield
With formic acid In methanol at 65℃; for 2h; Reagent/catalyst; Temperature; Inert atmosphere;91.1%
With hydrogen; (S)-BINAP RuCl2-triethylamine In methanol at 80 - 85℃; under 4413.43 - 4781.22 Torr;
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

(2Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid methyl ester
881995-70-6

(2Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid methyl ester

Conditions
ConditionsYield
With ammonium acetate In methanol for 2h; Heating;91%
With ammonium acetate In methanol for 4h; Reflux;89.6%
With ammonium acetate In methanol at 60 - 63℃;85%
With ammonium acetate In methanol at 60 - 63℃;
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

(R)-1-phenyl-ethyl-amine
3886-69-9

(R)-1-phenyl-ethyl-amine

methyl 4-(2,4,5-trifluorophenyl)-3-[(R)-1-phenylethylamino]-2-butenoate

methyl 4-(2,4,5-trifluorophenyl)-3-[(R)-1-phenylethylamino]-2-butenoate

Conditions
ConditionsYield
With acetic acid In toluene for 3h; Reflux;87%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

3(S)-4-(2,4,5-trifluorophenyl)-3-hydroxybutanoic acid
868071-17-4

3(S)-4-(2,4,5-trifluorophenyl)-3-hydroxybutanoic acid

Conditions
ConditionsYield
With dichloro[(S)-(-)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]ruthenium(II); hydrogen In methanol; acetic acid at 70℃; under 3620.13 Torr; Inert atmosphere; Autoclave;86%
Multi-step reaction with 2 steps
1.1: hydrogen / dichloro[(S)-(-)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]ruthenium(II) / acetic acid; methanol / 6 h / 70 °C / 3620.13 Torr / Inert atmosphere
2.1: sodium hydroxide; methanol / water / 1.5 h / 20 - 25 °C
2.2: 2 h / 10 - 15 °C
View Scheme
Multi-step reaction with 2 steps
1: hydrogen / (S)-BINAP RuCl2-triethylamine / methanol / 80 - 85 °C / 4413.43 - 4781.22 Torr
2: sodium hydroxide; water / 65 - 70 °C / Reflux
View Scheme
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

benzamide
55-21-0

benzamide

(Z)-methyl 3-benzamido-4-(2,4,5-trifluorophenyl) but-2-enoate

(Z)-methyl 3-benzamido-4-(2,4,5-trifluorophenyl) but-2-enoate

Conditions
ConditionsYield
With diphenylammonium trifluoromethanesulfonate In toluene for 8h; Reflux; Green chemistry; stereoselective reaction;83%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

L-phenylglycine amide
6485-52-5

L-phenylglycine amide

(S,Z)-methyl 3-(2-amino-2-oxo-1-phenylethylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate

(S,Z)-methyl 3-(2-amino-2-oxo-1-phenylethylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate

Conditions
ConditionsYield
With acetic acid In ethanol at 40℃; for 16h; Solvent; Schiff Reaction; Inert atmosphere;80%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

N-benzyloxyamine
622-33-3

N-benzyloxyamine

methyl (R)-3-(benzyloxyamino)-4-(2,4,5-trifluorophenyl)butanoate
868125-58-0

methyl (R)-3-(benzyloxyamino)-4-(2,4,5-trifluorophenyl)butanoate

Conditions
ConditionsYield
Stage #1: 4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester; N-benzyloxyamine In tetrahydrofuran at 20℃; for 1h; Inert atmosphere;
Stage #2: With (2S)-1-[(1S)-1-[bis(1,1-dimethylethyl)phosphino]ethyl]-2-(diphenylphosphino)ferrocene; [(p-cymene)RuCl2]2 In tetrahydrofuran for 0.5h; Inert atmosphere;
Stage #3: With sodium cyanoborohydride; zinc(II) chloride In tetrahydrofuran for 0.333333h; Inert atmosphere;		74%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

Benzeneacetamide
103-81-1

Benzeneacetamide

(Z)-methyl-3-(2-phenylacetamido)-4-(2,4,5-trifluorophenyl) but-2-enoate

(Z)-methyl-3-(2-phenylacetamido)-4-(2,4,5-trifluorophenyl) but-2-enoate

Conditions
ConditionsYield
With diphenylammonium trifluoromethanesulfonate In toluene for 8h; Reflux; Green chemistry; stereoselective reaction;73%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

acetamide
60-35-5

acetamide

(Z)-methyl 3-acetamido-4-(2,4,5-trifluorophenyl) but-2-enoate
1234321-81-3

(Z)-methyl 3-acetamido-4-(2,4,5-trifluorophenyl) but-2-enoate

Conditions
ConditionsYield
With diphenylammonium trifluoromethanesulfonate In toluene for 8h; Reflux; Green chemistry; stereoselective reaction;61%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

tert-butyl carbamate
4248-19-5

tert-butyl carbamate

3-tert-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)but-2-enoic acid methyl ester
1151240-93-5

3-tert-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)but-2-enoic acid methyl ester

Conditions
ConditionsYield
With toluene-4-sulfonic acid In dichloromethane at 25℃; Molecular sieve;54.1%
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

methyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
1253055-92-3

methyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate

Conditions
ConditionsYield
With ammonium acetate; sodium cyanoborohydride In methanol at 20℃;52%
Multi-step reaction with 2 steps
1.1: ammonium acetate / methanol / 60 - 63 °C
2.1: sulfuric acid / methanol / -10 - 0 °C
2.2: 2 h / -10 - 0 °C
2.3: pH 8 - 9
View Scheme
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

(R)-3-amino-4-(2,4,5-trifluorophenyl)butyric acid methyl ester
881995-69-3

(R)-3-amino-4-(2,4,5-trifluorophenyl)butyric acid methyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 95 percent / ammonium acetate / methanol / 7 h / Heating
2: 68 percent / H2; (R) chiral ferrocenyl derivative / chloro(1,5-cyclooctadiene)rhodium(I) dimer / 2,2,2-trifluoro-ethanol / 40 h / 50 °C / 5171.62 Torr
View Scheme
Multi-step reaction with 2 steps
1: 91 percent / ammonium acetate / methanol / 2 h / Heating
2: [Rh(COD)Cl]2; chiral ferrocenyl ligand; H2 / 2,2,2-trifluoro-ethanol / 24 h / 40 °C / 10343 Torr
View Scheme
Multi-step reaction with 4 steps
1.1: ammonium acetate / methanol / 60 - 63 °C
2.1: sulfuric acid / methanol / -10 - 0 °C
2.2: 2 h / -10 - 0 °C
2.3: pH 8 - 9
3.1: isopropyl alcohol / 3 h / 25 - 30 °C
4.1: sodium carbonate / water / pH 8 - 9
View Scheme
With transaminase; pyridoxal 5'-phosphate; isopropylamine In water; dimethyl sulfoxide at 45℃; for 8h; Enzymatic reaction;
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

3-(R)-tert-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid methyl ester
881995-73-9

3-(R)-tert-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid methyl ester

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 95 percent / ammonium acetate / methanol / 7 h / Heating
2: 68 percent / H2; (R) chiral ferrocenyl derivative / chloro(1,5-cyclooctadiene)rhodium(I) dimer / 2,2,2-trifluoro-ethanol / 40 h / 50 °C / 5171.62 Torr
3: 93 percent / CH2Cl2 / 3 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: 91 percent / ammonium acetate / methanol / 2 h / Heating
2: 75 percent / [Rh(COD)Cl]2; chiral ferrocenyl ligand; H2 / methanol / 24 h / 30 °C / 4654.33 Torr
View Scheme
Multi-step reaction with 3 steps
1: acetic acid / methanol / Reflux; Large scale
2: boron trifluoride diethyl etherate; sodium tetrahydroborate / tetrahydrofuran / 1.5 h / -78 - 0 °C / Large scale
3: palladium 10% on activated carbon; hydrogen / methanol / 48 h / 25 °C
View Scheme
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

(R)-[3-oxo-3-pyrazolidin-1-yl-1-(2,4,5-trifluorobenzyl)propyl]carbamic acid tert-butyl ester
939964-16-6

(R)-[3-oxo-3-pyrazolidin-1-yl-1-(2,4,5-trifluorobenzyl)propyl]carbamic acid tert-butyl ester

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 95 percent / ammonium acetate / methanol / 7 h / Heating
2: 68 percent / H2; (R) chiral ferrocenyl derivative / chloro(1,5-cyclooctadiene)rhodium(I) dimer / 2,2,2-trifluoro-ethanol / 40 h / 50 °C / 5171.62 Torr
3: 93 percent / CH2Cl2 / 3 h / 20 °C
4: 99 percent / aq. LiOH / tetrahydrofuran; methanol / 3 h / 20 °C
5: 47 percent / EDCI; triethylamine / CH2Cl2 / 1 h / 20 °C
View Scheme
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

(R)-[3-oxo-3-(tetrahydropyridazin-1-yl)-1-(2,4,5-trifluorobenzyl)propyl]carbamic acid tert-butyl ester
939964-17-7

(R)-[3-oxo-3-(tetrahydropyridazin-1-yl)-1-(2,4,5-trifluorobenzyl)propyl]carbamic acid tert-butyl ester

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 95 percent / ammonium acetate / methanol / 7 h / Heating
2: 68 percent / H2; (R) chiral ferrocenyl derivative / chloro(1,5-cyclooctadiene)rhodium(I) dimer / 2,2,2-trifluoro-ethanol / 40 h / 50 °C / 5171.62 Torr
3: 93 percent / CH2Cl2 / 3 h / 20 °C
4: 99 percent / aq. LiOH / tetrahydrofuran; methanol / 3 h / 20 °C
5: 66 percent / EDCI; triethylamine / CH2Cl2 / 12 h / 20 °C
View Scheme
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

(R)-[3-[1,2]diazepan-1-yl-3-oxo-1-(2,4,5-trifluorobenzyl)propyl]carbamic acid tert-butyl ester
939964-18-8

(R)-[3-[1,2]diazepan-1-yl-3-oxo-1-(2,4,5-trifluorobenzyl)propyl]carbamic acid tert-butyl ester

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 95 percent / ammonium acetate / methanol / 7 h / Heating
2: 68 percent / H2; (R) chiral ferrocenyl derivative / chloro(1,5-cyclooctadiene)rhodium(I) dimer / 2,2,2-trifluoro-ethanol / 40 h / 50 °C / 5171.62 Torr
3: 93 percent / CH2Cl2 / 3 h / 20 °C
4: 99 percent / aq. LiOH / tetrahydrofuran; methanol / 3 h / 20 °C
5: 90 percent / EDCI; triethylamine / CH2Cl2 / 12 h / 20 °C
View Scheme
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

C13H16F3N3O*HCl

C13H16F3N3O*HCl

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 95 percent / ammonium acetate / methanol / 7 h / Heating
2: 68 percent / H2; (R) chiral ferrocenyl derivative / chloro(1,5-cyclooctadiene)rhodium(I) dimer / 2,2,2-trifluoro-ethanol / 40 h / 50 °C / 5171.62 Torr
3: 93 percent / CH2Cl2 / 3 h / 20 °C
4: 99 percent / aq. LiOH / tetrahydrofuran; methanol / 3 h / 20 °C
5: 47 percent / EDCI; triethylamine / CH2Cl2 / 1 h / 20 °C
6: 99 percent / HCl / ethyl acetate; dioxane / 16 h / 20 °C
View Scheme
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

(R)-[3-(2-benzoylcarbamoylpyrazolidin-1-yl)-3-oxo-1-(2,4,5-trifluorobenzyl)propyl]carbamic acid tert-butyl ester
939964-27-9

(R)-[3-(2-benzoylcarbamoylpyrazolidin-1-yl)-3-oxo-1-(2,4,5-trifluorobenzyl)propyl]carbamic acid tert-butyl ester

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 95 percent / ammonium acetate / methanol / 7 h / Heating
2: 68 percent / H2; (R) chiral ferrocenyl derivative / chloro(1,5-cyclooctadiene)rhodium(I) dimer / 2,2,2-trifluoro-ethanol / 40 h / 50 °C / 5171.62 Torr
3: 93 percent / CH2Cl2 / 3 h / 20 °C
4: 99 percent / aq. LiOH / tetrahydrofuran; methanol / 3 h / 20 °C
5: 47 percent / EDCI; triethylamine / CH2Cl2 / 1 h / 20 °C
6: 85 percent / CH2Cl2 / 2 h / 20 °C
View Scheme
4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester
769195-26-8

4-(2,4,5-trifluoro-phenyl)-3-oxo-butyric acid methyl ester

(R)-[3-oxo-3-(2-(toluene-4-sulfonyl)pyrazolidin-1-yl)-1-(2,4,5-trifluorbenzyl)propyl]carbamic acid tert-butyl ester
939964-28-0

(R)-[3-oxo-3-(2-(toluene-4-sulfonyl)pyrazolidin-1-yl)-1-(2,4,5-trifluorbenzyl)propyl]carbamic acid tert-butyl ester

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 95 percent / ammonium acetate / methanol / 7 h / Heating
2: 68 percent / H2; (R) chiral ferrocenyl derivative / chloro(1,5-cyclooctadiene)rhodium(I) dimer / 2,2,2-trifluoro-ethanol / 40 h / 50 °C / 5171.62 Torr
3: 93 percent / CH2Cl2 / 3 h / 20 °C
4: 99 percent / aq. LiOH / tetrahydrofuran; methanol / 3 h / 20 °C
5: 47 percent / EDCI; triethylamine / CH2Cl2 / 1 h / 20 °C
6: 76 percent / Et3N / CH2Cl2 / 2 h / 20 °C
View Scheme

Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate Specification

The Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate, with the CAS registry number 769195-26-8, has the molecular formula C11H9F3O3. In addition, this chemical's molecular weight is 246.18. Its systematic name is called methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate.

Physical properties of Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate: (1)ACD/LogP: 1.68; (2)ACD/LogD (pH 5.5): 1.678; (3)ACD/LogD (pH 7.4): 1.676; (4)ACD/BCF (pH 5.5): 11.092; (5)ACD/BCF (pH 7.4): 11.061; (6)ACD/KOC (pH 5.5): 194.819; (7)ACD/KOC (pH 7.4): 194.28; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.469; (11)Molar Refractivity: 51.487 cm3; (12)Molar Volume: 185.002 cm3; (13)Surface Tension: 36.393 dyne/cm; (14)Density: 1.331 g/cm3; (15)Flash Point: 115.458 °C; (16)Enthalpy of Vaporization: 51.16 kJ/mol; (17)Boiling Point: 273.265 °C at 760 mmHg; (18)Vapour Pressure: 0.006 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)CC(=O)Cc1cc(c(cc1F)F)F
(2)InChI: InChI=1/C11H9F3O3/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5H,2,4H2,1H3
(3)InChIKey: XDQLWVSUKUDAEO-UHFFFAOYAS

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