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849758-12-9

849758-12-9 Structure

849758-12-9 Structure
IdentificationBack Directory
[Name]

METHYL 4-BROMO-3-FLUOROBENZOATE 98
[CAS]

849758-12-9
[Synonyms]

Bromo-3-fluorobenzoate
4-bromo-3-fluorobenzoate methyl
4-bromo-3-fluoro-2-methylbenzoate
METHYL 4-BROMO-3-FLUOROBENZOATE 98
Methyl 4-bromo-3-fluorobenzoate 98%
Benzoicacid, 4-broMo-3-fluoro-, Methyl ester
[Molecular Formula]

C8H6BrFO2
[MDL Number]

MFCD08436044
[MOL File]

849758-12-9.mol
[Molecular Weight]

233.035
Chemical PropertiesBack Directory
[Melting point ]

64-66
[Boiling point ]

270.1±25.0 °C(Predicted)
[density ]

1.577±0.06 g/cm3(Predicted)
[storage temp. ]

Keep Cold
[solubility ]

soluble in Methanol
[form ]

powder to crystal
[color ]

White to Light yellow
[InChI]

InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
[InChIKey]

WDAFDKXHLVMFKA-UHFFFAOYSA-N
[SMILES]

C(OC)(=O)C1=CC=C(Br)C(F)=C1
Questions And AnswerBack Directory
[Uses]

Methyl 4-bromo-3-fluorobenzoate is a carboxylic acid ester derivative and an intermediate in the preparation of various drugs.
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
[Hazard Codes ]

Xi
[RIDADR ]

2811
[Hazard Note ]

Irritant/Keep Cold
[HazardClass ]

6.1
[PackingGroup ]

Ⅲ
[HS Code ]

2916310090
Hazard InformationBack Directory
[Chemical Properties]

off-white powder
[Synthesis]

Methanol

67-56-1

4-Bromo-3-fluorobenzoic acid

153556-42-4

METHYL 4-BROMO-3-FLUOROBENZOATE 98

849758-12-9

Step 2: Under nitrogen protection, 1-methylpiperazine (980 μL, 8.80 mmol) was dissolved in toluene (15 mL), and tris (dibenzylideneacetone) dipalladium (201 mg, 0.22 mmol), BINAP (550 mg, 0.88 mmol), and cesium carbonate (4.30 g, 13.2 mmol) were added sequentially. The reaction mixture was stirred at room temperature for 30 min before adding methyl 4-bromo-3-fluorobenzoate (2.05 g, 8.80 mmol). Subsequently, the reaction system was heated to 105 °C with continuous stirring for 18 hours. After completion of the reaction, the mixture was cooled to room temperature, filtered through a diatomaceous earth pad and the filter cake was washed with ethyl acetate. The filtrates were combined and concentrated under reduced pressure to give an orange oily crude product. The crude product was purified by silica gel column chromatography using 5% dichloromethane solution of methanol as eluent. The target fraction was collected and concentrated under reduced pressure to afford methyl 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate (1.80 g, 81%) as a colorless oil. The structure of the product was confirmed by 1H NMR (400 MHz, CD3OD) and mass spectrometry (EI): 1H NMR (400 MHz, CD3OD): δ 7.78-7.73 (d, 1H), 7.64-7.59 (d, 1H), 7.09-7.03 (m, 1H), 3.86 (s, 3H), 3.26-3.20 (m, 4H), 2.65-2.59 (m, 4H), 2.35 (s, 3H). MS (EI): m/z 253 (MH+).

[References]

[1] Patent: US2010/216806, 2010, A1. Location in patent: Page/Page column 103
[2] Patent: WO2009/55077, 2009, A1. Location in patent: Page/Page column 369
[3] Patent: US2009/23748, 2009, A1. Location in patent: Page/Page column 21
[4] Patent: US2012/230951, 2012, A1. Location in patent: Page/Page column 97-98
[5] Patent: WO2016/20836, 2016, A1. Location in patent: Page/Page column 101; 102
Spectrum DetailBack Directory
[Spectrum Detail]

METHYL 4-BROMO-3-FLUOROBENZOATE 98(849758-12-9)1HNMR
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