Product Name

  • Name

    3'-Trifluoromethylisobutyranilide

  • EINECS 406-740-4
  • CAS No. 1939-27-1
  • Article Data9
  • CAS DataBase
  • Density 1.22 g/cm3
  • Solubility
  • Melting Point 100-101 °C
  • Formula C11H12F3NO
  • Boiling Point 313.5 °C at 760 mmHg
  • Molecular Weight 231.218
  • Flash Point 143.4 °C
  • Transport Information
  • Appearance White crystalline
  • Safety 22-36-61
  • Risk Codes 48/22-51/53
  • Molecular Structure Molecular Structure of 1939-27-1 (3'-Trifluoromethylisobutyranilide)
  • Hazard Symbols HarmfulXn; DangerousN
  • Synonyms m-Propionotoluidide,a,a,a-trifluoro-2-methyl- (6CI,7CI,8CI);3'-Trifluoromethylisobutyranilide;2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide;
  • PSA 29.10000
  • LogP 3.37290

Synthetic route

3-trifluoromethylnitrobenzene
98-46-4

3-trifluoromethylnitrobenzene

isobutyric Acid
79-31-2

isobutyric Acid

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide
1939-27-1

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide

Conditions
ConditionsYield
With sodium sulfite for 16h; Reflux;95%
With iron for 4h; Reflux; Inert atmosphere;81%
ISOPROPYLAMIDE
563-83-7

ISOPROPYLAMIDE

m-trifluoromethylphenyl iodide
401-81-0

m-trifluoromethylphenyl iodide

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide
1939-27-1

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide

Conditions
ConditionsYield
With cobalt(II) oxalate dihydrate; caesium carbonate; N,N`-dimethylethylenediamine In water at 130℃; for 24h; Green chemistry;60%
3-trifluoromethylaniline
98-16-8

3-trifluoromethylaniline

isobutyric Acid
79-31-2

isobutyric Acid

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide
1939-27-1

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide

Conditions
ConditionsYield
Stage #1: isobutyric Acid With 4-methyl-morpholine; 1,3,5-trichloro-2,4,6-triazine In dichloromethane at 0 - 5℃; for 5h;
Stage #2: 3-trifluoromethylaniline In dichloromethane at 20℃; for 3h;		20.0 g
α,α,α-trifluorotoluene
98-08-8

α,α,α-trifluorotoluene

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide
1939-27-1

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sulfuric acid; nitric acid / 3 h / 20 °C
2: iron / 4 h / Reflux; Inert atmosphere
View Scheme
Flutamide
13311-84-7

Flutamide

isopropyl alcohol
67-63-0

isopropyl alcohol

A

2,3-dimethyl-2,3-butane diol
76-09-5

2,3-dimethyl-2,3-butane diol

B

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide
1939-27-1

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide

Conditions
ConditionsYield
Irradiation; High pressure;
...Expand
Flutamide
13311-84-7

Flutamide

isopropyl alcohol
67-63-0

isopropyl alcohol

A

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide
1939-27-1

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide

B

1-methylethyl 2-amino-5-(2-methylpropanamido)benzoate

1-methylethyl 2-amino-5-(2-methylpropanamido)benzoate

C

2-methyl-N-[4-amino-3-(trifluoromethyl)phenyl]propanamide
39235-51-3

2-methyl-N-[4-amino-3-(trifluoromethyl)phenyl]propanamide

D

2-methyl-N-[4-hydroxy-3-(trifluoromethyl)phenyl]propanamide

2-methyl-N-[4-hydroxy-3-(trifluoromethyl)phenyl]propanamide

Conditions
ConditionsYield
With oxygen Irradiation; High pressure;
...Expand
Flutamide
13311-84-7

Flutamide

A

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide
1939-27-1

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide

B

2-methyl-N-[4-amino-3-(trifluoromethyl)phenyl]propanamide
39235-51-3

2-methyl-N-[4-amino-3-(trifluoromethyl)phenyl]propanamide

C

2-methyl-N-[4-hydroxy-3-(trifluoromethyl)phenyl]propanamide

2-methyl-N-[4-hydroxy-3-(trifluoromethyl)phenyl]propanamide

Conditions
ConditionsYield
With oxygen In acetonitrile Irradiation; High pressure;
...Expand
2-Methylpropionic anhydride
97-72-3

2-Methylpropionic anhydride

3-trifluoromethylaniline
98-16-8

3-trifluoromethylaniline

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide
1939-27-1

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide

Conditions
ConditionsYield
Stage #1: 2-Methylpropionic anhydride; 3-trifluoromethylaniline In hexane at 45℃; for 1.5h;
Stage #2: With sodium hydroxide In hexane; water at 50 - 70℃; for 0.25h;
2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide
1939-27-1

2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide

Flutamide
13311-84-7

Flutamide

Conditions
ConditionsYield
With sulfuric acid; nitric acid at -5℃; for 3h;83.3%
With sulfuric acid; nitric acid at 0 - 5℃; for 3h;79%
With 3-(ethoxycarbonyl)-1-(5-methyl-5-(nitrosooxy)hexyl)pyridin-1-ium bis(trifluoromethanesulfonyl)imide at 20℃; for 5h; Ionic liquid;69%

3'-Trifluoromethylisobutyranilide Specification

The cas register number of 3'-Trifluoromethylisobutyranilide is 1939-27-1. It also can be called as 2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide and the IUPAC Name about this chemical is 2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide.

Physical properties about 3'-Trifluoromethylisobutyranilide are: (1)ACD/LogP: 3.08; (2)ACD/LogD (pH 5.5): 3.08; (3)ACD/LogD (pH 7.4): 3.08; (4)ACD/BCF (pH 5.5): 128.78; (5)ACD/BCF (pH 7.4): 128.78; (6)ACD/KOC (pH 5.5): 1126.77; (7)ACD/KOC (pH 7.4): 1126.77; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 20.31Å2; (12)Index of Refraction: 1.489; (13)Molar Refractivity: 54.72 cm3; (14)Molar Volume: 189.4 cm3; (15)Polarizability: 21.69x10-24cm3; (16)Surface Tension: 30.5 dyne/cm; (17)Enthalpy of Vaporization: 55.46 kJ/mol; (18)Vapour Pressure: 0.000493 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment and it is also harmful: danger of serious damage to health by prolonged exposure if swallowed. When you are using it, wear suitable protective clothing and not breathe dust. You need avoid release to the environment. Refer to special instructions / safety data sheets.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
(2)InChI: InChI=1S/C11H12F3NO/c1-7(2)10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H,15,16)
(3)InChIKey: GETMKVRSDFVVHL-UHFFFAOYSA-N

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