CAS No.725-89-3,3,5-Bis(trifluoromethyl)benzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	725-89-3
Name:	3,5-Bis(trifluoromethyl)benzoic acid
Article Data:	17

Formula:	C₉H₄F₆O₂
Molecular Weight:	258.12
Synonyms:	3,5-bis(trifluoromethyl)benzoate;
EINECS:	211-970-1
Density:	1.527 g/cm³
Melting Point:	142-143 °C(lit.)
Boiling Point:	223.9 °C at 760 mmHg
Flash Point:	89.2 °C
Solubility:	Slightly soluble in water.
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	37.30000
LogP:	3.42240

Synthetic route

: 124-38-9
carbon dioxide

: 328-70-1
3,6-bis(trifluoromethyl)bromobenzene

: 725-89-3
3,5-bistrifluoromethylbenzoic acid

Conditions

Conditions	Yield
With n-butyllithium In diethyl ether at -75℃;	94%
Stage #1: 3,6-bis(trifluoromethyl)bromobenzene With isopropylmagnesium chloride In tetrahydrofuran at -10℃; for 1h; Stage #2: carbon dioxide In tetrahydrofuran at -45℃; under 1034.3 Torr; for 1h;	94%
Stage #1: 3,6-bis(trifluoromethyl)bromobenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Inert atmosphere; Stage #2: carbon dioxide In tetrahydrofuran; hexane at -78 - 20℃;	90.3%
(i) Mg, I2, Et2O, (ii) /BRN= 1900390/; Multistep reaction;

: 401-96-7
3,5-bis(trifluoromethyl)benzoyl fluoride

: 725-89-3
3,5-bistrifluoromethylbenzoic acid

Conditions

Conditions	Yield
With water In diethyl ether	85%

: 121054-03-3
2-hydroxy-4-phenylbutanenitrile

: 155929-90-1
3,5-bis(trifluoromethyl)benzoic anhydride

A: 725-89-3
3,5-bistrifluoromethylbenzoic acid

B: 1-cyano-3-phenylpropyl 3,5-bis(trifluoromethyl)benzoate

Conditions

Conditions	Yield
Stage #1: 2-hydroxy-4-phenylbutanenitrile; 3,5-bis(trifluoromethyl)benzoic anhydride With triethylamine In dichloromethane at 20℃; for 2h; Stage #2: With hydrogenchloride In water	A n/a B 85%

...Expand

: 729-81-7
1,3,5-tris(trifluoromethyl)benzene

: 725-89-3
3,5-bistrifluoromethylbenzoic acid

Conditions

Conditions	Yield
Stage #1: 1,3,5-tris(trifluoromethyl)benzene With trifluorormethanesulfonic acid In chloroform for 4h; Inert atmosphere; Stage #2: With water In chloroform Inert atmosphere;	82%

: 349-59-7
3,5-bis(trifluoromethyl)styrene

: 725-89-3
3,5-bistrifluoromethylbenzoic acid

Conditions

Conditions	Yield
With methyl 3,5-bis((1H-1,2,4-triazol-1-yl)methyl)benzoate; oxygen; sodium acetate; nickel dibromide at 120℃; under 760.051 - 912.061 Torr; for 48h; chemoselective reaction;	80%

: 201230-82-2
carbon monoxide

: 328-73-4
3,5-bis(trifluoromethyl)iodobenzene

: 725-89-3
3,5-bistrifluoromethylbenzoic acid

Conditions

Conditions	Yield
With water; potassium carbonate In acetonitrile at 100℃; under 3750.38 Torr; for 0.0161111h;	79%

: 90213-79-9
(2S,3S,5R,6R)-5-hydroxy-2-methoxy-4-oxo-6-(pivaloyloxymethyl)tetrahydro-2H-pyran-3-yl pivalate

: 155929-90-1
3,5-bis(trifluoromethyl)benzoic anhydride

A: 725-89-3
3,5-bistrifluoromethylbenzoic acid

B: (2R,3R,5S,6S)-6-methoxy-4-oxo-5-(pivaloyloxy)-2-(pivaloyloxymethyl)tetrahydro-2H-pyran-3-yl 3,5-bis(trifluoromethyl)benzoate

Conditions

Conditions	Yield
Stage #1: (2S,3S,5R,6R)-5-hydroxy-2-methoxy-4-oxo-6-(pivaloyloxymethyl)tetrahydro-2H-pyran-3-yl pivalate; 3,5-bis(trifluoromethyl)benzoic anhydride With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Stage #2: With hydrogenchloride In water	A n/a B 71.8%

...Expand

: 124-38-9
carbon dioxide

: 402-31-3
1,3-bis(trifluoromethyl)benzene

A: 32890-87-2
2,4-bis(trifluoromethyl)benzoic acid

B: 725-89-3
3,5-bistrifluoromethylbenzoic acid

Conditions

Conditions	Yield
With N,N,N',N'',N'''-pentamethyldiethylenetriamine; sec.-butyllithium In tetrahydrofuran at -75℃; for 2h;	A 38% B 14%

...Expand

: 155929-90-1
3,5-bis(trifluoromethyl)benzoic anhydride

: 3067-56-9, 20513-98-8, 25159-39-1, 26623-22-3, 29514-28-1, 85080-95-1
D-glucurono-3,6-lactone acetonide

A: 725-89-3
3,5-bistrifluoromethylbenzoic acid

B: 1,2-O-isopropylidene-5-O-(3,5-bis(trifluoromethyl)benzoyl)-α-D-xylo-hexofuranurono-6,3-lactone

Conditions

Conditions	Yield
Stage #1: 3,5-bis(trifluoromethyl)benzoic anhydride; D-glucurono-3,6-lactone acetonide With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Stage #2: With hydrogenchloride In water	A n/a B 31.6%

...Expand

: 124-38-9
carbon dioxide

: 402-31-3
1,3-bis(trifluoromethyl)benzene

A: 24821-22-5
2,6-bis(trifluoromethyl)benzoic acid

B: 32890-87-2
2,4-bis(trifluoromethyl)benzoic acid

C: 725-89-3
3,5-bistrifluoromethylbenzoic acid

Conditions

Conditions	Yield
With 2,2,6,6-tetramethyl-piperidine; n-butyllithium 1.) THF, -78 deg C, 1.5 h, 2.) THF; Yield given; Multistep reaction. Yields of byproduct given;

...Expand

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Specification

The IUPAC name of this chemical is 3,5-Bis(trifluoromethyl)benzoic acid. With the CAS registry number 725-89-3 and EINECS registry numbe 211-970-1, it is also named as Benzoic acid, 3,5-bis(trifluoromethyl)-. In addition, the molecular formula is C₉H₄F₆O₂ and the molecular weight is 258.12. It is a kind of white to light yellow crystal powder and belongs to the classes of Fluorides; Boronic Acid series; Fluorobenzene; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides; Salts; Benzoic acid; Miscellaneous; Benzotrifluoride Series; C9; Carbonyl Compounds; Carboxylic Acids. What's more, it should be stored in sealed container, and put them in a cool and dry place.

Physical properties about 3,5-Bis(trifluoromethyl)benzoic acid are: (1)ACD/LogP: 4.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 8.09; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 38.85; (8)ACD/KOC (pH 7.4): 4.06; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 43.14 cm³; (15)Molar Volume: 168.9 cm³; (16)Polarizability: 17.1 ×10^-24cm³; (17)Surface Tension: 26.6 dyne/cm; (18)Density: 1.527 g/cm³; (19)Flash Point: 89.2 °C; (20)Enthalpy of Vaporization: 48.66 kJ/mol; (21)Boiling Point: 223.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0537 mmHg at 25°C.

Preparation of 3,5-Bis(trifluoromethyl)benzoic acid: it can be prepared by carbon dioxide and 1-bromo-3,5-bis-trifluoromethyl-benzene. This reaction will need reagent BuLi and solvent diethyl ether. The yield is about 94% at reaction temperature of -75 °C.

Uses of 3,5-Bis(trifluoromethyl)benzoic acid: it can be used to get 3,5-bis(trifluoromethyl)benzyl alcohol. This reaction will need reagent LiAlH₄ and solvent diethyl ether. The reaction time is 3 hours by heating. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Although it is slightly harmful to the water, you can not let a large number of this products contact with the groundwater, the waterway or sewage system. If without government permission, do not put this material into surroundings.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)O
(2)InChI: InChI=1/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
(3)InChIKey: HVFQJWGYVXKLTE-UHFFFAOYAR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)	BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.