ChemicalBook--->CAS DataBase List--->175676-65-0

175676-65-0

175676-65-0 Structure

175676-65-0 Structure
IdentificationMore
[Name]

2-(Trifluormethoxy)phenylboronic acid
[CAS]

175676-65-0
[Synonyms]

2-(TRIFLUORMETHOXY)PHENYLBORONIC ACID
2-(TRIFLUOROMETHOXY)BENZENEBORONIC ACID
2-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID
AKOS BRN-0449
O-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID
RARECHEM AH PB 0077
2-(Trifluoromethoxy)Phenylboro
2-(Trifluoromethoxy)phenylboronic Acid (contains varying amounts of Anhydride)
2-(Trifluoromethoxy)benzeneboronic acid ,98%
[Molecular Formula]

C7H6BF3O3
[MDL Number]

MFCD01320763
[Molecular Weight]

205.93
[MOL File]

175676-65-0.mol
Chemical PropertiesBack Directory
[Melting point ]

118-120°C
[Boiling point ]

267.2±50.0 °C(Predicted)
[density ]

1.41±0.1 g/cm3(Predicted)
[Fp ]

110℃
[storage temp. ]

Keep Cold
[solubility ]

soluble in Methanol
[form ]

Powder or Crystalline Powder
[pka]

8.14±0.53(Predicted)
[color ]

White to pale brown
[Detection Methods]

HPLC,NMR
[BRN ]

8766167
[InChI]

1S/C7H6BF3O3/c9-7(10,11)14-6-4-2-1-3-5(6)8(12)13/h1-4,12-13H
[InChIKey]

AIJCNTOYZPKURP-UHFFFAOYSA-N
[SMILES]

OB(O)c1ccccc1OC(F)(F)F
[CAS DataBase Reference]

175676-65-0(CAS DataBase Reference)
[Storage Precautions]

Store under nitrogen
Safety DataBack Directory
[Hazard Codes ]

Xi,Xn
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S36:Wear suitable protective clothing .
[WGK Germany ]

3
[Hazard Note ]

Irritant
[HazardClass ]

MOISTURE SENSITIVE, KEEP COLD
[HS Code ]

29163990
[Storage Class]

11 - Combustible Solids
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Tetrahydrofuran-->n-Butyllithium-->Nitrogen-->Triisopropyl borate-->2-(Trifluoromethoxy)bromobenzene-->(Trifluoromethoxy)benzene
[Preparation Products]

2-(Trifluoromethoxy)nitrobenzene
Hazard InformationBack Directory
[Chemical Properties]

White to light brown solid
[Uses]

2-(Trifluoromethoxy)phenylboronic Acid is a reagent that is used for the preparation of ERβ receptor that is selective towards 4-hydroxybiphenyls.
[Uses]

suzuki reaction
[General Description]

May contain varying amounts of anhydride.
[Synthesis]

2-(Trifluoromethoxy)bromobenzene

64115-88-4

2-(Trifluormethoxy)phenylboronic acid

175676-65-0

The general procedure for the synthesis of 2-(trifluoromethoxy)phenylboronic acid from 1-bromo-2-(trifluoromethoxy)benzene was as follows: n-butyllithium (5.9 mL, 9.5 mmol) was slowly added dropwise to a solution of 1-bromo-2-(trifluoromethoxy)benzene (2 g, 8.2 mmol) in tetrahydrofuran (28 mL) at -78 °C and the reaction was stirred for 45 min. Subsequently, triisopropyl borate (2.58 mL, 11.1 mmol) was slowly added dropwise to the reaction mixture and the reaction system was slowly warmed to room temperature over 16 hours. Upon completion of the reaction, the reaction was quenched with water, the pH was adjusted to alkaline with 2 N NaOH solution and subsequently extracted with ethyl acetate. The aqueous phase was acidified to pH acidic with 2 N HCl solution, stirred for 1 h at room temperature and again extracted with ethyl acetate. The organic phases were combined, washed sequentially with water and saturated saline and dried over anhydrous sodium sulfate. After filtration, the organic phase was concentrated under reduced pressure to afford the target product 2-(trifluoromethoxy)phenylboronic acid (1.10 g, 65% yield) as a white solid. The product was confirmed by NMR hydrogen spectroscopy (CDCl3): δ 7.96 (dd, J = 7.2, 1.6 Hz, 1H), 7.53 (ddd, J = 9.1, 7.3, 1.8 Hz, 1H), 7.38 (td, J = 7.3, 0.7 Hz, 1H), 7.28 (d, J = 8.2 Hz, 1H), 5.25 (br s, 2H). Mass spectrometry analysis showed the molecular ion peak m/e 206.9 (M + 1)+.

[References]

[1] Patent: WO2004/92140, 2004, A1. Location in patent: Page 38
[2] Patent: WO2005/97136, 2005, A1. Location in patent: Page/Page column 30
Spectrum DetailBack Directory
[Spectrum Detail]

2-(Trifluormethoxy)phenylboronic acid(175676-65-0)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

2-(Trifluoromethoxy)benzeneboronic acid, 98%(175676-65-0)
[Sigma Aldrich]

175676-65-0(sigmaaldrich)
[TCI AMERICA]

2-(Trifluoromethoxy)phenylboronic Acid  (contains varying amounts of Anhydride)(175676-65-0)
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