2-BROMO-5-(TRIFLUOROMETHYL)BENZOIC ACID Chemical Properties

Melting point:

116-117℃

Boiling point:

301.0±42.0 °C(Predicted)

Density 

1.773

storage temp. 

Sealed in dry,Room Temperature

pka

2.42±0.10(Predicted)

form 

Solid

Appearance

White to off-white Solid

Water Solubility 

Slightly soluble in water.

InChI

InChI=1S/C8H4BrF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)

InChIKey

REBQGRPKXYIJDC-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC(C(F)(F)F)=CC=C1Br

CAS DataBase Reference

1483-56-3

Safety Information

HazardClass 

IRRITANT

HS Code 

2916399090

2-BROMO-5-(TRIFLUOROMETHYL)BENZOIC ACID Usage And Synthesis

Chemical Properties

off-white powder

Uses

2-Bromo-5-(trifluoromethyl)benzoic acid is used as an organic synthesis reagent or pharmaceutical intermediate compound.

Synthesis

2,2,6,6-tetramethylhexahydropiperidine (22.5 ml, 133.4 mmol) was added to a solution of n-BuLi (26.7 ml of a 2.5 M solution in tetrahydrofuran (THF), 66.7 mmol) in THF (130 ml) at -78 ??C. The mixture was stirred at -78 ??C for 30 min and then carefully lowered to -100 ??C using liquid nitrogen. Pure 1-bromo-4-(trifluoromethyl)benzene (15 g, 66.7 mmol) was added. The mixture was kept at -100 ??C for 6 hours and poured onto freshly crushed dry ice. The resulting mixture was stirred at room temperature for 16 hours. The residual solvent was removed by evaporation. Water (150 ml) was added and the mixture was extracted (50 ml three times) with ether. The aqueous layer was acidified using concentrated hydrochloric acid (HCl) and extracted with dichloromethane (50 ml three times). The combined organic layers were washed with saturated sodium chloride (75 ml), dried over magnesium sulfate (MgSO4), filtered and concentrated to yield 2-bromo-5-trifluoromethylbenzoic acid as a white solid (5.41 g).1H NMR (300 MHz, chloroform-D) ?? ppm 7.7 (dd, J = 8.4, 2.3 Hz, 1H) 7.9 (d, J = 8.4 Hz, 1H) 8.3 (d, J = 2.0 Hz, 1H); MS (ES+) calculated value: 267.93, measured value: 266.7 (M-1).

2-BROMO-5-(TRIFLUOROMETHYL)BENZOIC ACID(1483-56-3)Related Product Information

• 2-Bromopropane
• 2-Fluoro-4-methoxybenzoylchloride
• 2-FLUORO-5-(TRIFLUOROMETHOXY)BENZOIC ACID
• 2-Bromo-5-(trifluoromethyl)benzaldehyde
• 2-Bromo-5-(trifluoromethyl)benzyl alcohol
• 2-BROMO-5-METHYLBENZOIC ACID
• ethyl 2-bromo-5-(trifluoromethyl)benzoate
• 2-BROMO-5-(TRIFLUOROMETHYL)BENZOIC ACID
• methyl 2-bromo-5-(trifluoromethyl)benzoate
• 1-Bromo-2-methyl-4-(trifluoromethyl)benzene, 2-bromo-5-trifluoromethyltoluene