2-FLUORO-5-METHYLBENZOICACID
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2-FLUORO-5-METHYLBENZOICACID
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CAS No:
321-12-0
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Formula:
C8H7FO2
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Chemical Name:
2-FLUORO-5-METHYLBENZOICACID
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Synonyms:
RARECHEMALBO1354;6-FLUORO-M-TOLUICACID;2-FLUORO-5-METHYLBENZOICACID;2-Fluoro-5-MethylbenzoicAcid,97+%;
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CAS No:
Safety Information
NONH for all modes of transport
3
R36/37/38
S26-S36/37/39
Xi: Irritant;
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 9 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-FLUORO-5-METHYLBENZOICACID Use and Manufacturing
A mixture of SOCI2 (1 mL) was added dropwise to acid 1e (1 1 g) in MeOH (60 mL). The solution was refluxed for 20 h. MeOH was removed on rotovapor, and the residue was dissolved in ether. The organic layer was washed with water, saturated NaHC03, brine, dried over Na2S04, filtered and concentrated to afford clear oil 1f (10.6 g, 88percent yield)General procedure: General Experimental Procedures:[0423]To the flask was added 9 (57 mg, 0.2 mmol) , R-COOH (1.2 eq, 0.24 mmol) , EDCI (58 mg, 0.3 mmol) , DMAP (5 mg, 0.04 mmol) in DCM (5 mL) successively, followed by DIPEA (77 mg, 0.6 mmol) with stirring. The resulting mixture was stirred at room temperature for overnight, and purified by column chromatography to give product.
Computed Properties
Molecular Weight:154.14
XLogP3:2.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:154.04300762
Monoisotopic Mass:154.04300762
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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