4-Bromo-3-fluorobenzoic acid
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4-Bromo-3-fluorobenzoic acid
structure -
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CAS No:
153556-42-4
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Formula:
C7H4BrFO2
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Chemical Name:
4-Bromo-3-fluorobenzoic acid
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Synonyms:
Benzoic acid,4-bromo-3-fluoro-;4-Bromo-3-fluorobenzoic acid;3-Fluoro-4-bromobenzoic acid
- Categories:
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CAS No:
Characteristics
37.3
2.2
white crystal powder
1.789±0.06 g/cm3(Predicted)
207 °C
296.1±25.0 °C(Predicted)
132.9±23.2 °C
1.583
0.000663mmHg at 25°C
Safety Information
IRRITANT
36/37/38-36-22
26-36/37/39
Xi,Xn
Irritant
P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H301
|Danger|H301 (82.61%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Bromo-3-fluorobenzoic acid Use and Manufacturing
To a solution of l-bromo-2-fluoro-4-methyl -benzene (20.0 g, 0.10 mol) in 1:1 ratio of pyridine: water (200 mL) was added potassium permanganate (66.0 g, 0.42 mmol) portion wise at 90 °C and the reaction mixture was stirred at 90 °C over a period of 3 h. The resulting reaction mixture was allowed to reach room temperature and filtered trough celite pad. The celite pad was washed with 3N sodium hydroxide (500 mL) and water (400 mL). Then ethanol was removed under reduced pressure and residue was acidified (pH=2) with 6N hydrochloric acid to obtained white precipitate. The precipitate obtained was filtered and dried to give 4-bromo-3 -fluoro-benzoic acid as white solid (17.0 g, 73percent).To a solution of 1-bromo-2-fluoro-4-methyl-benzene (20.0 g, 0.10 mol) in 1:1 ratio of pyridine: water (200 mL) was added potassium permanganate (66.0 g, 0.42 mmol) portion wise at 90° C. and the reaction mixture was stirred at 90° C. over a period of 3 h.4-Bromo-3-fluorotoluene (24.4 g, 0.128 mol) was added to a mixture of KMnO4 (24g, 0.154 mol) in water (150 ml). The mixture was heated at 95°C for 2 hrs then additional KMnO4 (24 g) was added, after a further 2 hrs at 95 °C additional KMnO4 (24 g) was added and heating was maintained at 95
Benzoic acid, 4-bromo-3-fluoro-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Computed Properties
Molecular Weight:219.01
XLogP3:2.2
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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