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50824-04-9

50824-04-9 Structure

50824-04-9 Structure
IdentificationBack Directory
[Name]

4-Bromo-2-(trifluoromethyl)phenol
[CAS]

50824-04-9
[Synonyms]

4-BROMO-2-(TRIFLUOROMETHYL)PHENOL
5-Bromo-2-hydroxyBenzotrifluoride
4-BroMo-2-(trifluoroMethyl)phenol4
4-BROMO-2-(TRIFLUOROMETHYL)BENZENOL
Phenol, 4-bromo-2-(trifluoromethyl)-
4-Beromo-2-(trifluoromethyl)benzenol
4-Bromo-2-(trifluoromethyl)phenol >
5-Bromo-2-hydroxybenzotrifluoride 99%
4-broMo -2-three fluorineMethyl phenol
4-Bromo-2-(trifluoromethyl)phenol, 4-Bromo-alpha,alpha,alpha-trifluoro-o-cresol
[EINECS(EC#)]

642-593-4
[Molecular Formula]

C7H4BrF3O
[MDL Number]

MFCD05668981
[MOL File]

50824-04-9.mol
[Molecular Weight]

241.01
Chemical PropertiesBack Directory
[Melting point ]

83-85°
[Boiling point ]

203.4±35.0 °C(Predicted)
[density ]

1.752±0.06 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[form ]

Crystalline Powder
[pka]

7.41±0.43(Predicted)
[color ]

White
[InChI]

InChI=1S/C7H4BrF3O/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3,12H
[InChIKey]

PDPGERGWEOJVDC-UHFFFAOYSA-N
[SMILES]

C1(O)=CC=C(Br)C=C1C(F)(F)F
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P280h-P305+P351+P338
[Hazard Codes ]

T
[WGK Germany ]

WGK 3
[HazardClass ]

IRRITANT
[HS Code ]

2908190090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

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

light yellow crystalline
[Synthesis]

alpha,alpha,alpha-Trifluoro-o-cresol

444-30-4

4-Bromo-2-(trifluoromethyl)phenol

50824-04-9

General procedure for the synthesis of 4-bromo-2-trifluoromethylphenol from o-trifluoromethylphenol: o-trifluoromethylphenol (6.0 g, 37 mmol) was dissolved in trifluoroacetic acid (30 ml), then bromine (5.91 g, 37 mmol) was added slowly and dropwise at room temperature. The reaction mixture was stirred for 2 hours. After completion of the reaction, ethyl acetate (200 ml) was added for extraction. The organic phase was washed sequentially with brine (50 mL x 2), saturated sodium carbonate solution (50 mL x 2) and brine (50 ml), and then dried with anhydrous sodium sulfate. The organic phase was concentrated under reduced pressure to give 4-bromo-2-trifluoromethylphenol (gray solid, 8.9 g, yield: 100%).

[References]

[1] Patent: CN105732602, 2016, A. Location in patent: Paragraph 0094; 0096; 0097; 0098; 0099
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 2107 - 2120
[3] Patent: WO2014/209034, 2014, A1. Location in patent: Paragraph 541; 542; 543
[4] Synthesis, 1999, # 11, p. 1878 - 1880
[5] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 12, p. 2257 - 2263
Spectrum DetailBack Directory
[Spectrum Detail]

4-Bromo-2-(trifluoromethyl)phenol(50824-04-9)1HNMR
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