4-BROMO-3-(TRIFLUOROMETHYL)BENZOIC ACID
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4-BROMO-3-(TRIFLUOROMETHYL)BENZOIC ACID
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CAS No:
161622-14-6
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Formula:
C8 H4 Br F3 O2
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Chemical Name:
4-BROMO-3-(TRIFLUOROMETHYL)BENZOIC ACID
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Synonyms:
Benzoic acid, 4-broMo-3-(trifluoroMethyl)-;2-Bromo-5-carboxybenzotrifluoride;2-Bromo-5-carboxybenzotrifluoride, 4-Bromo-alpha,alpha,alpha-trifluoro-m-toluic acid;4-BroMo-3-(trifluoroMethyl)benzoic acid, 95+%
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CAS No:
Characteristics
37.3
3
White crystalline powder
1.773
289.2±40.0 °C(Predicted)
128.7±27.3 °C
1.517
0.00103mmHg at 25°C
Safety Information
Xi
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|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 8 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-BROMO-3-(TRIFLUOROMETHYL)BENZOIC ACID Use and Manufacturing
4-Bromo-3-(trifluoro methyl) benzoic acid (XI, 5.0 g), Cyclohexanone (3.85 mL), 1 , 4-dioxane (250 mL) and Tosyl hydrazide (6.92 g) were charged into a 1000 mL round bottom flask. The resulting reaction mixture was stirred for 10 min and degassed with nitrogen gas for 5 min. To the reaction mixture lithium tert.-butoxide (3.71 g), tris-(dibenzylidene acetone)-dipalladium (0) (Pd2(dba)3, 0.255 g) and X-Phos (0.531) added in one portion and the resulted mixture was degassed with nitrogen gas for 5 min. The reaction mixture was stirred at 110 C for 16 hours. The reaction mixture was cooled to 30 C and IN hydrochloric acid (10 mL) was added. The reaction mixture was filtered through celite pad and bed was washed with ethylacetate (20 mL). The filtrate was concentrated under reduced pressure at 45 C and ethylacetate (100 mL) was added to the resultant residue. The organic layer was washed with IN hydrochloric acid (10 mL) 10% NaCl solution (10 mL). The organic layer was dried over sodium sulphate and concentrated under reduced pressure at 45 C. The crude was purified with silica gel (60-120 mesh) column chromatography and compound was eluted in 10-15% EtOAc in Hexane. The organic layer was concentrated to yield 3.5 g of the compound of formula X as pale yellow solid. Purity: 81.69%.A 100-mL round-bottom flask was charged with To a mixture of
Computed Properties
Molecular Weight:269.01
XLogP3:3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:267.93468
Monoisotopic Mass:267.93468
Topological Polar Surface Area:37.3
Heavy Atom Count:14
Complexity:229
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-BROMO-3-(TRIFLUOROMETHYL)BENZOIC ACID
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