2,4,6-Trifluorobenzoic acid
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2,4,6-Trifluorobenzoic acid
structure -
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CAS No:
28314-80-9
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Formula:
C7H3F3O2
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Chemical Name:
2,4,6-Trifluorobenzoic acid
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Synonyms:
Benzoic acid,2,4,6-trifluoro-;2,4,6-Trifluorobenzoic acid
- Categories:
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CAS No:
2,4,6-Trifluorobenzoic acid Basic Attributes
176.09
176.09
1958300
623-645-5
DTXSID50334327
2916399090
Characteristics
37.3
1.7
1.5±0.1 g/cm3
143 °C
218.2±35.0°C at 760 mmHg
85.7±25.9 °C
1.491
Room temperature.
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
26-37/39-36
Xi
Irritant
P261-P305 + P351 + P338
H315-H319-H335
|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 50 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2,4,6-Trifluorobenzoic acid Use and Manufacturing
Tetrahydrofuran (50ml) and magnesium (5.87 g) were taken into a reaction vessel sequentially. The reaction mixture was heated to 40°C and l-bromo-2, 4, 6- trifluorobenzene solution (47 g in 185 ml THF) was added drop wise at 30 to 35°C. Reaction mass was stirred for 1 hour. Grignard reagent thus formed was cooled to 0°C to 10°C and carbon dioxide gas was purged into it. Reaction progress was monitored by HPLC. After completion of the reaction, reaction mass was quenched with 10percent aqueous hydrochloric acid (200 g) and extracted with methyl tertiary butyl ether (200 g). The organic layer was concentrated and water was added to it. pH was adjusted using base to dissolve the crude 2, 4, 6-trifluorobenzoic acid alkali salt and washed with dichloromethane. The aqueous layer was acidified with cone, hydrochloric acid till complete precipitation and precipitated product was filtered. The 2, 4, 6-trifluorobenzoic acid was obtained by recrystallizing crude product with water: methanol mixture (80:20). (0133) Yield: 60percent (0134) Purity: 99.8 percent (by HPLC)
Intermediate for medicine, pesticide, liquid crystal material.
Benzoic acid, 2,4,6-trifluoro-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Computed Properties
Molecular Weight:176.09
XLogP3:1.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:176.00851382
Monoisotopic Mass:176.00851382
Topological Polar Surface Area:37.3
Heavy Atom Count:12
Complexity:174
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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