3-Amino-5-(trifluoromethyl)benzoic acid
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3-Amino-5-(trifluoromethyl)benzoic acid
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CAS No:
328-68-7
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Formula:
C8H6F3NO2
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Chemical Name:
3-Amino-5-(trifluoromethyl)benzoic acid
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Synonyms:
Benzoic acid,3-amino-5-(trifluoromethyl)-;m-Toluic acid,5-amino-α,α,α-trifluoro-;3-Amino-5-(trifluoromethyl)benzoic acid;5-Amino-3-trifluoromethylbenzoic acid
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CAS No:
Safety Information
IRRITANT
UN 2811 6.1/PG 3
3
36/37/38
26-36
DD6205700
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 46 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Amino-5-(trifluoromethyl)benzoic acid Use and Manufacturing
(Step 2)A suspension of the compound (103 g.x.2 batch) obtained in step 1 and 10percent palladium-carbon (5.15 g.x.2 batch) in EtOH (1500 mL.x.2 batch) was stirred under 1 atm hydrogen atmosphere, at room temperature for 7 hr. The catalyst was filtered off, and the filtrate was concentrated under reduced pressure to give 3-amino-5-(trifluoromethyl)benzoic acid (180 g, 100percent) as a pale-yellow powder.Step A: To a solution of 3-nitro-5-trifluoromethylbenzoic acid (5.00 g, 21.3 mmol) in methanol (75 mL), palladium metal on carbon (10percent, 1.0 g). The atmosphere was replaced with hydrogen (toggling between vacuum and hydrogen from a balloon several times) and the reaction was stirred 6 hours. The mixture was filtered through Celite® and the filtrate was concentrated under reduced pressure to give 3-amino-5-(trifluoromethyl)benzoic acid (25-1, 4.36 g) as a pale yellow solid.
Computed Properties
Molecular Weight:205.13
XLogP3:1.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:1
Exact Mass:205.03506292
Monoisotopic Mass:205.03506292
Topological Polar Surface Area:63.3
Heavy Atom Count:14
Complexity:229
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-Amino-5-(trifluoromethyl)benzoic acid
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