3-Fluoro-2-methylphenol
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3-Fluoro-2-methylphenol
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CAS No:
443-87-8
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Formula:
C7H7FO
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Chemical Name:
3-Fluoro-2-methylphenol
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Synonyms:
Phenol,3-fluoro-2-methyl-;o-Cresol,3-fluoro-;3-Fluoro-2-methylphenol;NSC 190309
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CAS No:
Safety Information
22-37/38-41-51
26-39
Xi: Irritant;T: Toxic;
P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P330, P363, P405, P501
H302
3-Fluoro-2-methylphenol Use and Manufacturing
A mixture of 4-nitrophenyl (R)-4-(4-(benzyloxy)-1 -(4- fluorobenzamido)butyl)piperidine-1 -carboxylate (400 mg, 0.73 mmol), 3-fluoro-2- methylphenol (367 mg, 2.91 mmol), Cs2C03(948 mg, 2.91 mmol) and DMSO (6 mL) was heated to 140C by microwave. After stirred at this temperature for 1 h, the reaction mixture was partitioned between EtOAc/H20, and the layers were separated. The organic layer was washed with brine and dried over Na2S04. Solvent was removed under vacuum and the residue was purified by chromatography on silica gel to afford the title compound (310 mg, 79%). LCMS (ESI) m/z calcd for C31H34F2N2O4: 536.25. Found: 537.41 (M+1)+.A mixture of 4-nitrophenyl (R)-4-(1 -(5-chlorothiophene-2- carboxamido)ethyl)piperidine-1 -carboxylate (100 mg, 0.228 mmol), 3-fluoro-2- methylphenol (288 mg, 2.28 mmol), Na2C03(48 mg, 0.46 mmol), DMAP (4.8 mg, 0.039 mmol) and DMSO (2 ml_) was heated to 90C for 3 days. The reaction mixture was partitioned between EtOAc/H20, and the layers were separated. The organic layer was washed with brine and dried over Na2S04. Solvent was removed under vacuum and the residue was purified by Gilson (C18, 50-100% MeCN in water with 0.1 % formic acid) to afford the title compound as a white solid.1H NMR (400 MHz, DMSO) delta 8.32 (d, J = 7.7 Hz, 1 H), 7.71 (d, J = 4.0 Hz, 1 H), 7.30 - 7.15 (m, 2H), 7.06 (t, J = 8.7 Hz, 1 H), 6.94 (d, J = 8.1 Hz, 1 H), 4.27 - 4.14 (m, 1 H), 4.10 - 3.98 (m, 1 H), 3.91 - 3.79 (m, 1 H), 3.09 - 2.94 (m, 1 H), 2.90 - 2.75 (m, 1 H), 2.02 (s, 3H), 1 .84 - 1 .71 (m, 2H), 1 .70 - 1 .61 (m, 1 H), 1 .31 - 1 .16 (m, 2H), 1 .15 (d, J = 6.7 Hz, 3H). LCMS (ESI) m/z calcd for C20H22CIFN2O3S: 424.10. Found: 425.32/427.25 (M/M+2)+.1- [2-(Dodecylsulfonyl)pyrimidin-5-ylj -5 , 6-dihydropyrimidine-2, 4( 1 H, 3H)-dione (500 mg), To a solution of To a solution of
Computed Properties
Molecular Weight:126.13
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:126.048093005
Monoisotopic Mass:126.048093005
Topological Polar Surface Area:20.2
Heavy Atom Count:9
Complexity:94.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
