6-Methylsalicylic acid
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6-Methylsalicylic acid
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CAS No:
567-61-3
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Formula:
C8H8O3
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Chemical Name:
6-Methylsalicylic acid
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Synonyms:
Benzoic acid,2-hydroxy-6-methyl-;2,6-Cresotic acid;2-Hydroxy-6-methylbenzoic acid;6-MS;6-MSA;6-Hydroxy-o-toluic acid;6-Methylsalicylic acid;NSC 403256
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CAS No:
Description
White solid
6-methylsalicylic acid is a monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has a role as a Penicillium metabolite and a plant metabolite. It derives from a salicylic acid. It is a conjugate acid of a 6-methylsalicylate.
6-Methylsalicylic acid Use and Manufacturing
General procedure: Thionyl chloride (1.46 mL, 20.0 mmol) was added to a suspension of salicylic acid (4.0 mmol) in DCM (20 mL), followed by a catalytic amount of DMF (0.80 mmol). The reaction mixture was stirred overnight at room temperature. The solvent and residual thionyl chloride were removed under reduced pressure and the crude residue was used immediately without further purification. The crude was resuspended in DCM (20 mL), 4-aminobenzonitrile (945 mg, 8.0 mmol) was added and the reaction mixture was stirred overnight at room temperature. The mixture was diluted with DCM, washed with 1M HCl solution, brine, dried (MgSO4) and evaporated to dryness under reduced pressure. Chromatography (hexanes in ethyl acetate 0-100%) afford the salicylamides.
Polyketides [PK] -> Aromatic polyketides [PK13] -> Monocyclic aromatic polyketides [PK1301]
Computed Properties
Molecular Weight:152.15
XLogP3:1.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:152.047344113
Monoisotopic Mass:152.047344113
Topological Polar Surface Area:57.5
Heavy Atom Count:11
Complexity:155
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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