Benzoic acid, 2-hydroxy-4-methyl-, methyl ester
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Benzoic acid, 2-hydroxy-4-methyl-, methyl ester
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CAS No:
4670-56-8
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Formula:
C9H10O3
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Chemical Name:
Benzoic acid, 2-hydroxy-4-methyl-, methyl ester
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Synonyms:
Benzoic acid,2-hydroxy-4-methyl-,methyl ester;2,4-Cresotic acid,methyl ester;Methyl 2-hydroxy-p-toluate;2-Hydroxy-p-toluic acid methyl ester;Methyl 2-hydroxy-4-methylbenzoate;2-Hydroxy-4-methylbenzoic acid methyl ester;Methyl 4-methylsalicylate;2-(Methoxycarbonyl)-5-methylphenol;4-Methylsalicylic acid methyl ester
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CAS No:
Benzoic acid, 2-hydroxy-4-methyl-, methyl ester Basic Attributes
166.17
166.17
263-802-1
CTH814P02Q
2918290000
Safety Information
III
6.1
UN 2020 6.1/PG 3
2
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R50:Very Toxic to aquatic organisms.
S28-S61-S28A-S24/25
SK2800000
Xn,N
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 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Benzoic acid, 2-hydroxy-4-methyl-, methyl ester Use and Manufacturing
Methyl 4-Methylsalicylate EXAMPLE IV SOCl1 3A. Methyl 2-hydroxy-4-methyl-benzoateConcentrated H2504 (200 mL) was added dropwise over 30 minutes to a stirredsolution of 2-hydroxy-4-methyl-benzoic acid (100 g, 657 mmol) in MeOH (500 mL) at room temperature. The mixture was heated to reflux for 5 hours then allowed to cool to room temperature and carefully poured into ice cold saturated NaHCO3 solution(300 mL). The mixture was extracted with DCM (4 x 500 mL) and the combinedorganic extracts dried (Na2504) and evaporated under reduced pressure to give thetitle compound (100 g, 94percent) which was used without further purification.General procedure: A mixture of organic acid (0.5 g) and methanol (100 ml) was heated under reflux in presence of sulphuric acid (0.8 ml) until the completion of the reaction which was checked by single spot TLC. Then, methanol was removed under reduced pressure a half and the solution was diluted with 20 ml of water. The product was extracted with ethyl acetate (30 ml). The organic phase was neutralized successively with NaHCO3 5percentand water, dried over anhydrous Na2SO4, and filtered. The ethyl acetate phase was separated, which on evaporation yielded the ester derivativesA 50 ml round-bottom flask equipped with a stir bar under a dry nitrogen atmosphere was charged with 4-methylsalicylic acid (1.5 g, 10.0 mmoles, 1.0 eq) followed by dry MeOH (15 ml). The reaction mixture was cooled to 0° C. on an ice bath and neat SOClGeneral procedure: The Ru(MesCOMethyl 4-Methylsalicylate Step 1 : To a solution of 3-hydroxy-4-methylbenzoic acid (4.56 g; 30 mmol) in methanol (60 ml_) was added thionyl chloride (40 drops) dropwise. The reaction mixture was then heated to reflux for 18 hours And the volatiles were removed under reduced pressure. The crude material was purified by flash chromatography on silica gel using a gradient of ethyl acetate (2 to 40percent) in heptane to furnish 3.04 g of the methyl 2-hydroxy-4- methylbenzoate (61 percent) as a colorless oil. ESI/APCI(+): 167 (M-H).(i)
Computed Properties
Molecular Weight:166.17
XLogP3:3.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:166.062994177
Monoisotopic Mass:166.062994177
Topological Polar Surface Area:46.5
Heavy Atom Count:12
Complexity:167
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Benzoic acid, 2-hydroxy-4-methyl-, methyl ester
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