ChemicalBook--->CAS DataBase List--->259860-08-7

259860-08-7

259860-08-7 Structure

259860-08-7 Structure
IdentificationBack Directory
[Name]

6-Bromo-5-fluoroindole
[CAS]

259860-08-7
[Synonyms]

6-Bromo-5-fluoroindole
6-Bromo-6-fluoroindole
6-bromo-5-fluoro-1H-indole
1H-Indole, 6-broMo-5-fluoro-
[EINECS(EC#)]

622-587-8
[Molecular Formula]

C8H5BrFN
[MDL Number]

MFCD10000894
[MOL File]

259860-08-7.mol
[Molecular Weight]

214.03
Chemical PropertiesBack Directory
[Melting point ]

82-84 °C
[Boiling point ]

315.9±22.0 °C(Predicted)
[density ]

1.750
[storage temp. ]

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

solid
[pka]

15.23±0.30(Predicted)
[Appearance]

Light yellow to brown Solid
[InChI]

1S/C8H5BrFN/c9-6-4-8-5(1-2-11-8)3-7(6)10/h1-4,11H
[InChIKey]

OIUXEDBYFWPCLF-UHFFFAOYSA-N
[SMILES]

Fc1cc2cc[nH]c2cc1Br
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)Exclamation Mark (GHS07)
GHS05,GHS07
[Signal word ]

Danger
[Hazard statements ]

H302-H315-H318-H335
[Precautionary statements ]

P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
[Hazard Codes ]

Xn
[Risk Statements ]

22-37/38-41
[Safety Statements ]

26-39
[WGK Germany ]

3
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Eye Dam. 1
Skin Irrit. 2
STOT SE 3
Spectrum DetailBack Directory
[Spectrum Detail]

6-Bromo-5-fluoroindole(259860-08-7)1HNMR
Hazard InformationBack Directory
[Synthesis]

Ethenamine, 2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethyl-

1034894-73-9

6-Bromo-5-fluoroindole

259860-08-7

General procedure for the synthesis of 5-fluoro-6-bromoindole from the compound (CAS:1034894-73-9): enamine (1.89 g, 4.38 mmol) was dissolved in ethanol (35.0 mL). To this solution, iron powder (4.42 g, 79.0 mmol) and acetic acid (35.0 mL) were added, and the reaction mixture was stirred at 90 °C overnight. After completion of the reaction, the reaction mixture was filtered and the filtrate was concentrated. The residue was purified by column chromatography (eluent: ethyl acetate/hexane, 1:9, v/v) to afford 6-bromo-5-fluoro-1H-indole as a yellow solid (0.83 g, 89% yield).1H NMR (CDCl3, 400 MHz) δ: 6.52 (m, 1H), 7.27 (m, 1H), 7.38 (d, J = 9.3 Hz, 1H) 7.57 (d, J = 5.7 Hz, 1H), 8.18 (br.s, 1H).

[References]

[1] Patent: WO2008/77138, 2008, A1. Location in patent: Page/Page column 77
[2] Patent: US2004/224973, 2004, A1. Location in patent: Page 22
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