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1-Bromo-3-fluoro-5-nitrobenzene

1-Bromo-3-fluoro-5-nitrobenzene structure

CAS No:
7087-65-2
Formula:
C6H3BrFNO2
Chemical Name:
1-Bromo-3-fluoro-5-nitrobenzene
Synonyms:
Benzene,1-bromo-3-fluoro-5-nitro-;1-Bromo-3-fluoro-5-nitrobenzene
Categories:
Organic Chemistry > Organic Fluorine Compound

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1-Bromo-3-fluoro-5-nitrobenzene Basic Attributes

Molecular Weight：

190.01

Exact Mass：

220.00

EC Number：

1533716-785-6

DSSTox ID：

DTXSID20567064

HScode：

2904909090

Characteristics

PSA：

45.8

XLogP3：

2.5

Appearance：

Yellow Liquid

Density：

1.8±0.1 g/cm3

Boiling Point：

245.5°C at 760 mmHg

Flash Point：

103.3±21.8 °C

Refractive Index：

1.580

Safety Information

Hazard category：

6.1

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

1-Bromo-3-fluoro-5-nitrobenzene Use and Manufacturing

To a solution of 2-27 (702 mg, 3 mmol) in EtOH (3 mL) at 0 °C, was added 6 ml 60percent H2S04 followed by slow addition (in portions) of NaNO2 (414 mg, 6 mmol). Upon reaction completion of the addition, the stirring was continued for lh while the temperature was kept during 0-5 °C. FeSO47H2O (4.38 g, 6 mmol) was then added and the resulting mixture was stirred for another 3h. The mixture was then concentrated, water was added and the resulting aqueous mixture was extracted with DCM (20 mL x 3). The combined organic layers were washed with brine (20 mL), dried over Na2SO4, filtered and concentrated. The resulting residue was purified by prep-TLC and eluted with DCM/MeOH = 60/1 to provide intermediate 2-28 (yellow solid, 448 mg, 68percent yield).

Computed Properties

Molecular Weight:220.00
XLogP3:2.5
Hydrogen Bond Acceptor Count:3
Exact Mass:218.93312
Monoisotopic Mass:218.93312
Topological Polar Surface Area:45.8
Heavy Atom Count:11
Complexity:161
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1-Bromo-3-fluoro-5-nitrobenzene

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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1-Bromo-3-fluoro-5-nitrobenzene

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