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3'-Trifluoromethylisobutyranilide

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Name

3'-Trifluoromethylisobutyranilide

EINECS 406-740-4
CAS No. 1939-27-1 Density 1.22 g/cm3
PSA 29.10000 LogP 3.37290
Solubility N/A 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 N/A 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;

Article Data 9

3'-Trifluoromethylisobutyranilide Synthetic route

98-46-4

3-trifluoromethylnitrobenzene

79-31-2

isobutyric Acid

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%
563-83-7

ISOPROPYLAMIDE

401-81-0

m-trifluoromethylphenyl iodide

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%
98-16-8

3-trifluoromethylaniline

79-31-2

isobutyric Acid

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
98-08-8

α,α,α-trifluorotoluene

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
13311-84-7

Flutamide

67-63-0

isopropyl alcohol

A

76-09-5

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

B

1939-27-1

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

Conditions
ConditionsYield
Irradiation; High pressure;
13311-84-7

Flutamide

67-63-0

isopropyl alcohol

A

1939-27-1

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

B

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

C

39235-51-3

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

D

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

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

Flutamide

A

1939-27-1

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

B

39235-51-3

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

C

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

Conditions
ConditionsYield
With oxygen In acetonitrile Irradiation; High pressure;
97-72-3

2-Methylpropionic anhydride

98-16-8

3-trifluoromethylaniline

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;
1939-27-1

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

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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