ChemicalBook--->CAS DataBase List--->888318-22-7

888318-22-7

888318-22-7 Structure

888318-22-7 Structure
IdentificationBack Directory
[Name]

1-bromo-3,4-difluoro-2-methoxybenzene
[CAS]

888318-22-7
[Synonyms]

6-Bromo-2,3-difluoroanisole
1-bromo-3,4-difluoro-2-methoxybenzene
Benzene, 1-bromo-3,4-difluoro-2-methoxy-
[Molecular Formula]

C7H5BrF2O
[MDL Number]

MFCD16295239
[MOL File]

888318-22-7.mol
[Molecular Weight]

223.01
Chemical PropertiesBack Directory
[Boiling point ]

195.7±35.0 °C(Predicted)
[density ]

1.615±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[Appearance]

Colorless to light yellow Liquid
[InChI]

InChI=1S/C7H5BrF2O/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3H,1H3
[InChIKey]

DNXSLLIDTGLIHX-UHFFFAOYSA-N
[SMILES]

C1(Br)=CC=C(F)C(F)=C1OC
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
[HS Code ]

2909309090
Spectrum DetailBack Directory
[Spectrum Detail]

1-bromo-3,4-difluoro-2-methoxybenzene(888318-22-7)1HNMR
Hazard InformationBack Directory
[Synthesis]

6-Bromo-2,3-difluorophenol

186590-23-8

Iodomethane

74-88-4

1-bromo-3,4-difluoro-2-methoxybenzene

888318-22-7

Step 1: Synthesis of 1-bromo-3,4-difluoro-2-methoxybenzene 6-Bromo-2,3-difluorophenol (3 g, 14 mmol) was slowly added to a suspension of sodium hydride (60%, 672 mg, 16.8 mmol) in N,N-dimethylformamide (14 mL) at 0 °C. After gas release ceased, iodomethane (3.0 g, 21 mmol) was slowly added to the reaction mixture. After addition, the reaction mixture was gradually warmed to room temperature and stirred continuously for 12 hours. After completion of the reaction, the reaction was quenched with saturated sodium chloride solution. The reaction mixture was extracted with ethyl acetate (2 x 20 mL). The organic layers were combined, dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by column chromatography (eluent: n-hexane/ethyl acetate=16/1) to afford the oily product 1-bromo-3,4-difluoro-2-methoxybenzene (2.4 g, 77% yield). 1H NMR (300 MHz, CDCl3): δ 7.26 (dt, J = 7.5, 2.4 Hz, 1H), 6.82 (dt, J = 9.2, 7.5 Hz, 1H), 4.00 (d, J = 1.5 Hz, 3H).

[References]

[1] Journal of Medicinal Chemistry, 2012, vol. 55, # 20, p. 8685 - 8699,15
[2] Journal of Medicinal Chemistry, 2012, vol. 55, # 20, p. 8685 - 8699
[3] Patent: US2015/246923, 2015, A1. Location in patent: Paragraph 1017
[4] Patent: WO2016/107832, 2016, A1. Location in patent: Page/Page column 69
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