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128796-39-4

128796-39-4 Structure

128796-39-4 Structure
IdentificationMore
[Name]

4-Trifluoromethylphenylboronic acid
[CAS]

128796-39-4
[Synonyms]

4-(TRIFLUOROMETHYL)BENZENEBORONIC ACID
4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID
AKOS BRN-0049
ALPHA,ALPHA,ALPHA-TRIFLUORO-P-TOLUENEBORONIC ACID
ALPHA,ALPHA,ALPHA-TRIFLUORO-P-TOLYLBORONIC ACID
P-(TRIFLUOROMETHYL)PHENYLBORONIC ACID
RARECHEM AH PB 0095
α,α,α-Trifluoro-p-tolylboronic acid
4-Trifluoromethylboronic acid
4-(TRIFLUUOROMETHYL)PHENYLBORONICACID
4-(Trifluoromethyl)benzeneboronic acid 98%
4-(TRIFLUOROMETHYL)PHENYLBORIC ACID
4-(Trifluoromethyl)benzeneboronicacid98%
4-Boronobenzotrifluoride
4-TRIFLUOROMETHYLPHENYLBORONIC ACID 98%
4-(Trifluoromethyl)phenylboronic Acid (contains varying amounts of Anhydride)
α,α,α-Trifluoro-p-tolylboronic acid, 4-(Trifluoromethyl)benzeneboronic acid
4-(Trifluoromethyl)phenylboronic acid ,98%
4-Tirfluromethylphenyl boronic acid
[EINECS(EC#)]

603-301-0
[Molecular Formula]

C7H6BF3O2
[MDL Number]

MFCD00151855
[Molecular Weight]

189.93
[MOL File]

128796-39-4.mol
Chemical PropertiesBack Directory
[Appearance]

white powder
[Melting point ]

245-250 °C(lit.)
[Boiling point ]

258.6±50.0 °C(Predicted)
[density ]

1.36±0.1 g/cm3(Predicted)
[storage temp. ]

0-6°C
[solubility ]

soluble in Methanol
[form ]

Powder
[pka]

7.82±0.10(Predicted)
[color ]

White
[Water Solubility ]

Soluble in DMSO, not in water
[Detection Methods]

HPLC,NMR
[BRN ]

3544189
[InChI]

InChI=1S/C7H6BF3O2/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4,12-13H
[InChIKey]

ALMFIOZYDASRRC-UHFFFAOYSA-N
[SMILES]

B(C1=CC=C(C(F)(F)F)C=C1)(O)O
[CAS DataBase Reference]

128796-39-4(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302
[Precautionary statements ]

P264-P270-P301+P312-P501
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S37/39:Wear suitable gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
[WGK Germany ]

3
[Hazard Note ]

Irritant
[HazardClass ]

IRRITANT
[HS Code ]

29319099
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Hazard InformationBack Directory
[Chemical Properties]

white powder
[Uses]

4-(Trifluoromethyl)phenylboronic Acid is a reactant used in the preparation of alkenyl-substituted cyclopenta[b]indole compounds with antitumor activity.
[Uses]

50
[Uses]

suzuki reaction
[Synthesis]

Trimethyl borate

121-43-7

4-Bromobenzotrifluoride

402-43-7

4-Trifluoromethylphenylboronic acid

128796-39-4

[Example 4] In this embodiment, the synthesis of 9-[4-(carbazol-9-yl)phenyl]-10-(4-trifluoromethylphenyl)anthracene (CF3CzPA) represented by structural formula (42) is described. [Step 1] Synthesis of 9-bromo-10-(4-trifluoromethylphenyl)anthracene (i) Synthesis of 4-(trifluoromethyl)phenylboronic acid The synthesis scheme of 4-(trifluoromethylphenylboronic acid) is shown in (E-1). (1) 33 g (0.15 mol) of p-bromobenzotrifluoride was added to a 500 mL three-necked flask under nitrogen protection. Subsequently, 200 mL of tetrahydrofuran (THF) was added and the mixture was stirred. The mixed solution was cooled to -78 °C and 100 mL (0.16 mol) of n-butyllithium (1.6 mol/L) solution was slowly added dropwise through a dropping funnel. After the dropwise addition was completed, stirring was continued for 1 hour by keeping it at -78°C. Then, 22.3 mL (0.20 mol) of trimethyl borate was added and the reaction mixture was gradually warmed to room temperature and stirred for about 12 hours. After the reaction was completed, 100 mL of dilute hydrochloric acid (1 mol/L) was added to the reaction solution and stirring was continued for 1 hour. The aqueous layer was extracted three times with ethyl acetate, the organic layers were combined, washed once with saturated brine and dried with magnesium sulfate. The magnesium sulfate was removed by filtration and the filtrate was concentrated to obtain the solid product. The solid was washed with chloroform to give a final 15 g of white solid target product 4-trifluoromethylphenylboronic acid in 54% yield.

[References]

[1] Patent: WO2008/26614, 2008, A1. Location in patent: Page/Page column 93-95
[2] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 17, p. 2513 - 2523
[3] Organic and Biomolecular Chemistry, 2012, vol. 10, # 33, p. 6693 - 6704
[4] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 9, p. 1919 - 1922
[5] Journal of Organometallic Chemistry, 2017, vol. 846, p. 305 - 311
Spectrum DetailBack Directory
[Spectrum Detail]

4-Trifluoromethylphenylboronic acid(128796-39-4)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

4-Trifluoromethylphenylboronic acid, 98%(128796-39-4)
[Alfa Aesar]

4-(Trifluoromethyl)benzeneboronic acid, 98%(128796-39-4)
[Sigma Aldrich]

128796-39-4(sigmaaldrich)
[TCI AMERICA]

4-(Trifluoromethyl)phenylboronic Acid  (contains varying amounts of Anhydride)(128796-39-4)
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