5-Bromo-2-fluorobenzoic acid
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5-Bromo-2-fluorobenzoic acid
structure -
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CAS No:
146328-85-0
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Formula:
C7H4BrFO2
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Chemical Name:
5-Bromo-2-fluorobenzoic acid
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Synonyms:
Benzoic acid,5-bromo-2-fluoro-;5-Bromo-2-fluorobenzoic acid;2-Fluoro-5-bromobenzoic acid
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CAS No:
Characteristics
37.3
3.1
white solid
1.789±0.06 g/cm3(Predicted)
141-145 °C(lit.)
296.5±25.0 °C(Predicted)
133.1±23.2 °C
1.583
Slightly soluble in water.
0.000644mmHg at 25°C
Safety Information
Ⅲ
IRRITANT
UN 2811 6.1/PG 3
3
22
26
Xn,Xi
Irritant
P301 + P310-P305 + P351 + P338
H301-H319
|Danger|H301 (92.86%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P301+P310, P321, P330, P405, and P501|Aggregated GHS information provided by 42 companies from 4 notifications to the ECHA C&L Inventory.|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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
5-Bromo-2-fluorobenzoic acid Use and Manufacturing
First, sodium periodate solution was configured: 7.7 g (36 mmol) of sodium periodate was dissolved in 40 ml of water and 26 ml of acetic acid.Next, add 10 g (71.4 mmol) of 2-fluorobenzoic acid, 7.35 g (71.4 mmol) of sodium bromide and sodium periodate solution to the reaction flask and heat to 30°C.At this temperature, 6.0 ml concentrated sulfuric acid was slowly added dropwise. After adding concentrated sulfuric acid, heat up to 50-65°C and react at this temperature for 2-3 hours.. Thin layer chromatography (TLC) detection reaction is completed, cooled, poured into ice water, solid precipitated, filtered, The filter cake was washed with water several times to obtain the product 2-chloro-5-bromobenzoic acid 14.6 g, yield 87.9percent.2-Fiuorobenzoic acid (1.0 g, 7.14 mmol), KBr03 (2.38 g, 14.28 mmol) and water (2 ml)were added to H2S04 (5 ml). This reaction mixture was stirred for 2 h at 90 °C. Theresulting mixture was extracted with ethyl acetate. The organic layer was dried over Na2S04, filtered and concentrated in vacuo to afford the crude product (1.2 g, 77 percent) as awhite solid.Example 103A Example 103A
Computed Properties
Molecular Weight:219.01
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:217.93787
Monoisotopic Mass:217.93787
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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