CAS No.1939-27-1,3'-Trifluoromethylisobutyranilide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1939-27-1
Name:	3'-Trifluoromethylisobutyranilide
Article Data:	9

Formula:	C₁₁H₁₂F₃NO
Molecular Weight:	231.218
Synonyms:	m-Propionotoluidide,a,a,a-trifluoro-2-methyl- (6CI,7CI,8CI);3'-Trifluoromethylisobutyranilide;2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide;
EINECS:	406-740-4
Density:	1.22 g/cm³
Melting Point:	100-101 °C
Boiling Point:	313.5 °C at 760 mmHg
Flash Point:	143.4 °C
Appearance:	White crystalline
Hazard Symbols:	Xn; N
Risk Codes:	48/22-51/53
Safety:	22-36-61
PSA:	29.10000
LogP:	3.37290

Synthetic route

: 98-46-4
3-trifluoromethylnitrobenzene

: 79-31-2
isobutyric Acid

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

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
Irradiation; High pressure;

...Expand

: 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

Conditions	Yield
With oxygen Irradiation; High pressure;

...Expand

: 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

Conditions	Yield
With oxygen In acetonitrile Irradiation; High pressure;

...Expand

: 97-72-3
2-Methylpropionic anhydride

: 98-16-8
3-trifluoromethylaniline

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

Conditions

Conditions	Yield
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

Conditions	Yield
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%

Raw Materials

98-46-4

98-08-8

98-16-8

79-31-2

Downstream Products

13311-84-7

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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