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2-Bromo-4,6-difluoroanisole

2-Bromo-4,6-difluoroanisole structure

CAS No:
202865-59-6
Formula:
C7H5BrF2O
Chemical Name:
2-Bromo-4,6-difluoroanisole
Synonyms:
BUTTPARK 20\04-77;2-BROMO-4,6-DIFLUOROANISOLE;1-Bromo-3,5-difluoro-2-methoxy-benzene;1-Bromo-3,5-difluoro-2-methoxybenzene, 2-Bromo-4,6-difluorophenyl methyl ether;2-Bromo-4,6-difluoroanisole99%
Categories:
Organic Chemistry > Organic Fluorine Compound

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2-Bromo-4,6-difluoroanisole Basic Attributes

Molecular Weight：

223.01

Exact Mass：

221.949173

DSSTox ID：

DTXSID80371240

HScode：

2909309090

Characteristics

PSA：

9.2

XLogP3：

2.8

Density：

1.6±0.1 g/cm3

Boiling Point：

212.9°C at 760 mmHg

Flash Point：

97.7±10.2 °C

Refractive Index：

1.500

Vapor Pressure：

0.246mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36/39

Marks：

Xi,F

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Bromo-4,6-difluoroanisole Use and Manufacturing

Intermediate 18A. l-(3, 5-Difluoro-2-methoxyphenyl)-2- (diphenylmethylene)hydrazine: To a mixture of palladium (II) acetate (0.040 g, 0.18 mmol) and xantphos (0.104 g, 0.179 mmol) in toluene (1 mL), l-bromo-3, 5-difluoro-2- methoxybenzene (4.0 g, 18 mmol), (diphenylmethylene)hydrazine (3.52 g, 17.9 mmol) and sodium tert-butoxide (2.41 g, 25.1 mmol) were added followed by the addition of toluene (4 mL). The mixture was degassed twice and stirred for 6 h at 100 C under argon. After cooling to room temperature, EtO Ac and water were added. The organic layer was separated. The aqueous layer was extracted one more time with EtOAc. The combined organics were washed with water and brine, dried over MgSC^, filtered, and concentrated. The crude was purified by flash chromatography, eluting with EtOAc/hexanes to give Intermediate 18A (6.0 g, 84% yield). LCMS (ESI) m/z 339.4 (M+H)+, RT = 2.33 min (Method D). NMR (400 MHz, CDC13) delta ppm 3.63 (br. s, 3 H), 6.14 - 6.38 (m, 1 H), 7.08 - 7.20 (m, 5 H), 7.45 - 7.68 (m, 5 H), 7.97 (s, 1 H). 19F NMR (376.5 MHz, acetone-d6) delta ppm -115.46, -129.88.Palladium (II) acetate (0.040 g, 0.18 mmol) and xantphos (0.104 g, 0.179 mmol) were stirred in toluene (1 mL) at room temperature for 2 min. 1- Bromo-3, 5-difluoro-2-methoxybenzene (4.00 g, 17.9 mmol), (diphenylmethylene)hydrazine (3.52 g, 17.9 mmol) and sodium tert-butoxide (2.41 g, 25.1 mmol) were added followed by the addition of toluene (4 mL). The mixture was degassed twice and was stirred for 6 h at 100 C under argon. After cooling, EtOAc and H20 were added. The organic layer was separated. The aqueous phase was extracted one more time with EtOAc. The combined EtOAc layers were washed with I0, then brine, dried over MgSO^ filtered, and concentrated. The crude was dissolved in a small amount of CH2CI2 and added to a silica gel column and was eluted with hexanes/EtOAc to give Intermediate 12A (6.0 g, 15 mmol, 84% yield). lH NMR (400 MHz, CDC13) delta ppm 3.63 (br. s, 3 H), 6.14 - 6.38 (m, 1 H), 7.08 - 7.20 (m, 5 H), 7.45 - 7.68 (m, 5 H), 7.97 (s, 1 H). 9F NMR (376.5 MHz, Acetone-d6) delta ppm -115.46, -129.88.

Computed Properties

Molecular Weight:223.01
XLogP3:2.8
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:221.94918
Monoisotopic Mass:221.94918
Topological Polar Surface Area:9.2
Heavy Atom Count:11
Complexity:134
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 2-Bromo-4,6-difluoroanisole

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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