4-Methyl-3-(Trifluoromethyl)benzoic Acid supplier

Name
4-Methyl-3-(trifluoromethyl)benzoic acid
EINECS
CAS No. 261952-01-6
Article Data2
CAS DataBase
Density 1.24g/cm3
Solubility
Melting Point 176-177 ºC
Formula C9H7 F3 O2
Boiling Point 233oC at 760 mmHg
Molecular Weight 204.149
Flash Point 94.7oC
Transport Information
Appearance
Safety 26-37/39-24/25-37
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms 4-Methyl-3-(trifluoromethyl)benzoicacid
PSA 37.30000
LogP 2.71200

Synthetic route

: 4-methyl-3-(trifluoromethyl)benzonitrile

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

Conditions

Conditions	Yield
Stage #1: 4-methyl-3-(trifluoromethyl)benzonitrile With water; sodium hydroxide In ethanol for 6h; Reflux; Stage #2: With hydrogenchloride In ethanol; water

: 104-85-8
para-methylbenzonitrile

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: silver carbonate; sodium carbonate; dipotassium peroxodisulfate / dichloromethane / 10 h / 120 °C / Schlenk technique; Sealed tube 2: sodium hydroxide; water / ethanol / 6 h / Reflux View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 1303518-35-5
4-dibromomethyl-3-trifluoromethyl-benzoic acid

Conditions

Conditions	Yield
With N-Bromosuccinimide In tetrachloromethane for 1h; Reflux; UV-irradiation;	100%
With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane; water for 24h; Reflux;	100%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 3-bromo-4-methyl-5-trifluoromethylbenzoic acid

Conditions

Conditions	Yield
With N-Bromosuccinimide; sulfuric acid at 20℃; for 16h;	100%
With N-Bromosuccinimide; sulfuric acid at 20℃; for 16h;	98%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 67-56-1
methanol

: 116419-94-4
4-methyl-3-(trifluoromethyl)benzoic acid methyl ester

Conditions

Conditions	Yield
With sulfuric acid Reflux;	96%
sulfuric acid for 6h; Reflux;	95%
With sulfuric acid Reflux;	95%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 1070886-95-1
C9H6F3NO4

Conditions

Conditions	Yield
With sulfuric acid; nitric acid at 100℃; for 1.5h;	96%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 54060-30-9
3-acetylenephenylamine

: N-(3-ethynylphenyl)-4-methyl-3-(trifluoromethyl)benzamide

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; for 18h; Schlenk technique; Inert atmosphere;	95.2%
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 18h; Inert atmosphere;	95.2%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 74-88-4
methyl iodide

: 116419-94-4
4-methyl-3-(trifluoromethyl)benzoic acid methyl ester

Conditions

Conditions	Yield
With potassium carbonate In acetone at 20℃; for 24h;	95%
Stage #1: 4-methyl-3-(trifluoromethyl)benzoic acid With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.0833333h; Stage #2: methyl iodide In N,N-dimethyl-formamide at 20℃; for 18h;
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18h;

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 6638-79-5
N,O-dimethylhydroxylamine*hydrochloride

: 1173793-77-5
N-methoxy-N,4-dimethyl-3-(trifluoromethyl)benzamide

Conditions

Conditions	Yield
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 20℃;	86%
With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 6h;

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: (4-methyl-3-(trifluoromethyl)phenyl)methanol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 25℃; for 12h;	77.2%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 431-35-6
3-bromo-1,1,1-trifluoroacetone

: C12H6F6O2

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate; bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; 1,1'-binaphthyl-2,2'-diyl hydrogenphosphate; silver(I) acetate; XPhos In 2,2,2-trifluoroethanol at 140℃; for 24h; Sealed tube;	75%
With dipotassium hydrogenphosphate; bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; silver(I) acetate In 2,2,2-trifluoroethanol at 140℃; for 24h;	65%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 8-methyl-2,8-diazaspiro[4.5]decane

: C18H23F3N2O

Conditions

Conditions	Yield
Stage #1: 4-methyl-3-(trifluoromethyl)benzoic acid With 1,1'-carbonyldiimidazole In dichloromethane at 0℃; for 2.5h; Inert atmosphere; Stage #2: 8-methyl-2,8-diazaspiro[4.5]decane In dichloromethane at 20℃; for 12h; Inert atmosphere;	69%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 667-27-6
Ethyl bromodifluoroacetate

: C12H11F3O4

Conditions

Conditions	Yield
With 1,4-diaza-bicyclo[2.2.2]octane; palladium diacetate; copper(II) acetate monohydrate at 100℃; for 24h; Sealed tube;	55%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 3-(5-amino-2-methylphenyl)-7-((3-amino-4-methylphenyl)-amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

: N-(3-(7-((3-amino-4-methylphenyl)amino)-1-methyl-2-oxo-1,2-dihydropyrimido[4,5-d]pyrimidin-3(4H)-yl)-4-methylphenyl)-4-methyl-3-(trifluoromethyl)benzamide

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 14h; Inert atmosphere;	52%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 3-(5-amino-2-methylphenyl)-1-methyl-7-((6-methylpyridin-3-yl)amino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

: 4-methyl-N-(4-methyl-3-(1-methyl-7-((6-methylpyridin-3-yl)amino)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl)phenyl)-3-(trifluoromethyl)benzamide

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;	48%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 1616628-98-8
5-((5-amino-2-methylbenzyl)amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester

: 1616670-12-2
5-[(2-methyl-5-(4-methyl-3-(trifluoromethyl)benzoylamino)benzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester

Conditions

Conditions	Yield
Stage #1: 4-methyl-3-(trifluoromethyl)benzoic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 0.25h; Stage #2: 5-((5-amino-2-methylbenzyl)amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester In N,N-dimethyl-formamide at 20℃;	26%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: C14H18N4O3

: (E)-N-(1-(3-hydroxypropyl)-5-(3-oxomorpholino)-1H-benzo[d]imidazol-2(3H)-ylidene)-4-methyl-3-(trifluoromethyl)benzamide

Conditions

Conditions	Yield
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide; acetonitrile at 20℃; for 1h;	22%

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 859213-39-1
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid

Conditions

Conditions	Yield
With sodium bromate; sodium hydrogensulfite In ethyl acetate
With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane for 1.5h; Heating / reflux; irradiated with a 125 W lamp;
With sodium bromate; sodium hydrogensulfite In Isopropyl acetate; water at 30 - 60℃; Heating / reflux;

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 64-17-5
ethanol

: 859026-99-6
4-methyl-3-trifluoromethyl-benzoic acid ethyl ester

Conditions

Conditions	Yield
With sulfuric acid Heating;
With sulfuric acid for 23h; Heating / reflux;
With sulfuric acid Reflux;
With sulfuric acid Reflux; Inert atmosphere;

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 948553-14-8
4-(bromomethyl)-3-(trifluoromethyl)benzoyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NaBrO3; NaHSO3 / ethyl acetate 2: (COCl)2; DMF / CH2Cl2 / 20 °C View Scheme
Multi-step reaction with 2 steps 1: sodium hydrogensulfite; sodium bromate / water; Isopropyl acetate / Reflux 2: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 5 h / 20 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 859027-01-3
4-bromomethyl-3-trifluoromethyl-benzoic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: H2SO4 / Heating 2: N-bromosuccinimide / (PhCO)2O2 / CCl4 / Heating View Scheme
Multi-step reaction with 2 steps 1: sodium hydrogensulfite; sodium bromate / ethyl acetate; water / 20 - 50 °C 2: sulfuric acid / 80 °C View Scheme
Multi-step reaction with 2 steps 1: sodium bromate; sodium hydrogensulfite / water; ethyl acetate / 20 - 50 °C 2: sulfuric acid / 80 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 859027-02-4
4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl) benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: H2SO4 / Heating 2: N-bromosuccinimide / (PhCO)2O2 / CCl4 / Heating 3: K2CO3 / tetrahydrofuran / 20 °C 4: aq. NaOH / Heating View Scheme
Multi-step reaction with 4 steps 1: sulfuric acid / Reflux 2: N-Bromosuccinimide; Perbenzoic acid / tetrachloromethane; water / 6 h / Reflux 3: potassium carbonate / acetonitrile / Reflux; Inert atmosphere 4: lithium hydroxide; water / tetrahydrofuran / 4 h / Reflux View Scheme
Multi-step reaction with 4 steps 1: potassium carbonate / acetone / 24 h / 20 °C 2: N-Bromosuccinimide; dibenzoyl peroxide / chloroform / 18 h / Reflux 3: chloroform / 3 h / 20 °C 4: sodium hydroxide / ethanol / 3 h / 20 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 859027-00-2
4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-benzoic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: H2SO4 / Heating 2: N-bromosuccinimide / (PhCO)2O2 / CCl4 / Heating 3: K2CO3 / tetrahydrofuran / 20 °C View Scheme
Multi-step reaction with 3 steps 1: sodium bromate; sodium hydrogensulfite / water; ethyl acetate / 20 - 50 °C 2: sulfuric acid / 80 °C 3: potassium carbonate / tetrahydrofuran; N,N-dimethyl-formamide / 4 h / 20 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 859213-40-4
4-(bromomethyl)-3-trifluoromethyl-N-{4-methyl-3-[4-(5-pyrimidinyl)pyrimidin-2-ylamino]phenyl}benzamide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: NaBrO3; NaHSO3 / ethyl acetate 2: (COCl)2; DMF / CH2Cl2 / 20 °C 3: K2CO3 / dioxane / 20 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 4-(4-methylpiperazin-1-ylmethyl)-3-trifluoromethylbenzoyl chloride dihydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: H2SO4 / Heating 2: N-bromosuccinimide / (PhCO)2O2 / CCl4 / Heating 3: K2CO3 / tetrahydrofuran / 20 °C 4: aq. NaOH / Heating 5: SOCl2 / Heating View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 4-[3-(dimethylamino)azetidin-1-ylmethyl]-3-trifluoromethyl-N-{4-methyl-3-[4-(5-pyrimidinyl)pyrimidin-2-ylamino]phenyl}benzamide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: NaBrO3; NaHSO3 / ethyl acetate 2: (COCl)2; DMF / CH2Cl2 / 20 °C 3: K2CO3 / dioxane / 20 °C 4: K2CO3 / dimethylformamide / 20 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 641614-88-2
4-(4-methylpiperazin-1-ylmethyl)-3-trifluoromethyl-N-{4-methyl-3-[4-(5-pyrimidinyl)pyrimidin-2-ylamino]phenyl}benzamide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: NaBrO3; NaHSO3 / ethyl acetate 2: (COCl)2; DMF / CH2Cl2 / 20 °C 3: K2CO3 / dioxane / 20 °C 4: K2CO3 / dimethylformamide / 20 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: H2SO4 / Heating 2: N-bromosuccinimide / (PhCO)2O2 / CCl4 / Heating 3: K2CO3 / tetrahydrofuran / 20 °C 4: aq. NaOH / Heating 5: SOCl2 / Heating 6: pyridine / 20 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 4-[(R)-3-(dimethylamino)pyrrolidin-1-ylmethyl]-3-trifluoromethyl-N-{4-methyl-3-[4-(5-pyrimidinyl)pyrimidin-2-ylamino]phenyl}benzamide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: NaBrO3; NaHSO3 / ethyl acetate 2: (COCl)2; DMF / CH2Cl2 / 20 °C 3: K2CO3 / dioxane / 20 °C 4: K2CO3 / dimethylformamide / 20 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: Bafetinib

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: NaBrO3; NaHSO3 / ethyl acetate 2: (COCl)2; DMF / CH2Cl2 / 20 °C 3: K2CO3 / dioxane / 20 °C 4: K2CO3 / dimethylformamide / 20 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 4-[(S)-3-(dimethylaminomethyl)pyrrolidin-1-ylmethyl]-3-trifluoromethyl-N-{4-methyl-3-[4-(5-pyrimidinyl)pyrimidin-2-ylamino]phenyl}benzamide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: NaBrO3; NaHSO3 / ethyl acetate 2: (COCl)2; DMF / CH2Cl2 / 20 °C 3: K2CO3 / dioxane / 20 °C 4: K2CO3 / dimethylformamide / 20 °C View Scheme

: 261952-01-6
4-methyl-3-(trifluoromethyl)benzoic acid

: 4-[(R)-3-(dimethylaminomethyl)pyrrolidin-1-ylmethyl]-3-trifluoromethyl-N-{4-methyl-3-[4-(5-pyrimidinyl)pyrimidin-2-ylamino]phenyl}benzamide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: NaBrO3; NaHSO3 / ethyl acetate 2: (COCl)2; DMF / CH2Cl2 / 20 °C 3: K2CO3 / dioxane / 20 °C 4: K2CO3 / dimethylformamide / 20 °C View Scheme

4-Methyl-3-(Trifluoromethyl)benzoic Acid Chemical Properties

Molecular Structure:

Molecular Formula: C₉H₇F₃O₂
Molecular Weight: 204.1459
IUPAC Name: 4-Methyl-3-(trifluoromethyl)benzoic acid
Synonyms of 4-Methyl-3-(Trifluoromethyl)benzoic Acid (CAS NO.261952-01-6): Rarechem al bo 0960 ; Mtf-boa-4me ; 3-Trifluoromethyl-p-toluic acid ; 4-Methyl-3-(Trifluoromethyl)benzoic Acid 3-(Trifluoromethyl)-4-Methylbenzoic Acid ; 4-Methyl-3-(trifluoromethyl)benzoic acid, 97+% ; 3-Trifluoromethyl-4-methyl benzoic acid,98%
CAS NO: 261952-01-6
Classification Code: Benzoic acid
Melting point: 182-186°C
Index of Refraction: 1.478
Molar Refractivity: 42.98 cm³
Molar Volume: 151.7 cm³
Surface Tension: 33.1 dyne/cm
Density: 1.345 g/cm³
Flash Point: 116.2 °C
Enthalpy of Vaporization: 53.52 kJ/mol
Boiling Point: 268.6 °C at 760 mmHg
Vapour Pressure of 4-Methyl-3-(Trifluoromethyl)benzoic Acid (CAS NO.261952-01-6): 0.00378 mmHg at 25°C

4-Methyl-3-(Trifluoromethyl)benzoic Acid Safety Profile

Hazard Codes of 4-Methyl-3-(Trifluoromethyl)benzoic Acid (CAS NO.261952-01-6): Irritant Xi, Very T+
Risk Statements: 36/37/38-26/27/28
R36/37/38: Irritating to eyes, respiratory system and skin.
R26/27/28: Very toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-37/39-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39: Wear suitable gloves and eye/face protection.
S24/25: Avoid contact with skin and eyes.
Hazard Note: Irritant

Product Name

4-Methyl-3-(trifluoromethyl)benzoic acid

Synthetic route

4-Methyl-3-(Trifluoromethyl)benzoic Acid Chemical Properties

4-Methyl-3-(Trifluoromethyl)benzoic Acid Safety Profile

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