METHYL2-BROMO-4-FLUOROBENZOATE
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METHYL2-BROMO-4-FLUOROBENZOATE
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CAS No:
653-92-9
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Formula:
C8H6BrFO2
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Chemical Name:
METHYL2-BROMO-4-FLUOROBENZOATE
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Synonyms:
RARECHEM AL BF 1088;Methyl 4-fluoro-2-bromobenzoate;METHYL 2-BROMO-4-FLUOROBENZOATE;Methyl2-bromo-4-fluorobenzoate98%;Methyl 2-bromo-4-fluorobenzoate 98%;5-fluoro-2-(methoxycarbonyl)bromobenzene;methyl 2-bromo-4-fluorobenzenecarboxylate;Benzoic acid, 2-broMo-4-fluoro-, Methyl ester
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CAS No:
Safety Information
IRRITANT
22
Xi,Xn
Irritant
|Warning|H302 (50%): 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|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
METHYL2-BROMO-4-FLUOROBENZOATE Use and Manufacturing
DBU (1.7 equiv, 1.16 mL, 7.76 mmol) was added to a solution of 2-bromo-4-fluorobenzoicacid (1.0equiv, 1.0 g, 4.57 mmol) and iodomethane (2.0 equiv, 0.57 mL, 9.14 mmol) in CHTo a solution of 2-bromo-4-fluorobenzoic acid (2.17 g, 10.00 mmol) in methanol (10 mL) was added sulfuric acid (1.63 mL, 30 mmol) , the reaction mixture was refluxed for 4 h.The solvent was removed in vacuo.The mixture was diluted with diethyl ether, and washed water (50 mL * 3) and brine (50 mL * 3), dried over MgSOTo a mixture of 2-bromo-4-fluorobenzoic acid 1 (2.19 g, 10 mmol) in MeOH (20 mL) was added SOClIntermediate Preparation 21 2-Bromo-4-fluoro-benzoic acid methyl esterTo a solution of thionyl chloride (2.6 mL, 35.7 mmol) in methanol (500 mL) at 0 To a 250-mL row1d-bottom flask was added a solution of 2-bromo-4-fluorohenzoicacid J 01 a (1 0 g, 45.66 rnmol, 1.0 equiv.) in methanol (l 00 mL) Thionyl chloride (16 2 g, 137.29 mmoL 3.0 equiv.) vvas added dropvvise. The resulting mixture vvas stirred at 70°C for2h, and then quenched , .vith the addition of water/ice. The aqueous mixture was extracted5 v~th ethyl acetate (lOO mL x 2). The combined organic extracts vvere washed brine (50 rnL x2), concentrated to a crude solid, which was further purified by silica gel columnchromatography eluting with ethyl acetate/petroleum ether (0percent-8°1()). Removal of solventsafforded methy 12-bromo-4-fluorobenzoate 101 b (9.4 g, 88percent) as a colorless solid.A.
Computed Properties
Molecular Weight:233.03
XLogP3:3.6
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:231.95352
Monoisotopic Mass:231.95352
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:174
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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