Benzoic acid, 3-amino-4-methyl-, methyl ester
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Benzoic acid, 3-amino-4-methyl-, methyl ester
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CAS No:
18595-18-1
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Formula:
C9H11NO2
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Chemical Name:
Benzoic acid, 3-amino-4-methyl-, methyl ester
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Synonyms:
Benzoic acid,3-amino-4-methyl-,methyl ester;p-Toluic acid,3-amino-,methyl ester;Methyl 3-amino-4-methylbenzoate;3-Amino-4-methylbenzoic acid methyl ester;NSC 356832;2-Methyl-5-methoxycarbonylaniline;Methyl 3-amino-4-methylbenzoic acid
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CAS No:
Benzoic acid, 3-amino-4-methyl-, methyl ester Basic Attributes
165.19
165.19
2088611
606-067-8
CUK1YN8P3C
356832
DTXSID90320269
29224999
Characteristics
52.3
0.7
White to cream Crystalline Powder
1.132±0.06 g/cm3(Predicted)
114.5-115.2 °C @ Solvent: Ethanol
296.3±20.0 °C(Predicted)
152.5±19.3 °C
1.559
Safety Information
NONH for all modes of transport
3
36/37/38
26-36/37
Xi
Irritant
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (97.73%): 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 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Benzoic acid, 3-amino-4-methyl-, methyl ester Use and Manufacturing
3-amino-4-methylbenzoic acid (60.5g, 0.40mol) was dissolved in anhydrous methanol (1.5 L of), stirred and cooled to 5 . Was slowly added dropwise thionyl chloride (103.6g, 0.87mol), the dropwise addition was stirred at reflux for 6h. Cooling to room temperature, the reaction solution was concentrated under reduced pressure, the residue was diluted with ice water (1.2 L of), plus 5percent of NaHCO3 neutralized to pH7.5. The aqueous layer with ethyl acetate (3 × 600mL) extraction, the organic layer was mixed (2 × 500mL) and washed with saturated brine, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure to give a white solid intermediate (11) 62.7 g, yield 94.9percent.3-amino-4-methylbenzoic acid (60.5 g, 0.40 mol) was dissolved in anhydrous methanol (1.5 L), and the resultingsolution was cooled to 5°C with stirring. Thionyl chloride (103.6 g, 0.87 mol) was slowly added dropwise, and the reactionmixture was stirred under reflux for 6 h after the addition. After cooled to room temperature, the reaction mixture wasconcentrated under reduced pressure, and the residue was diluted with ice water (1.2 L), followed by neutralization topH 7.5 by adding 5percent NaHCO3. The aqueous layer was extracted with ethyl acetate (33600 mL), and the combinedorganic layer was washed with saturated brine (23500 mL), dried over anhydrous sodium sulfate, and filtered. Thefiltrate was concentrated under reduced pressure to obtain intermediate (11) as a white solid (62.7 g, yield: 94.9percent).MP 114-116°C1 H NMR (400 MHz, CDCl3): 2.19 (s, 3H), 3.73 (br s, 2H), 3.87 (s, 3H), 7.09 (m, 1H), 7.34-7.37 (m, 2H).General procedure for deprotection of tert-butylsulfinyl group: N-(4-cyano-3-fluorophenyl)-2-methylpropane-2-sulfinamide (240 mg, 1.0 mmol) in 1, 4-dioxane (4 ml) was added 4.0M HCl in dioxane (4ml) and stirred at room temperature for 15 min. Reaction mixture was diluted with water, basified with saturated NaHCO
Computed Properties
Molecular Weight:165.19
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:165.078978594
Monoisotopic Mass:165.078978594
Topological Polar Surface Area:52.3
Heavy Atom Count:12
Complexity:170
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Benzoic acid, 3-amino-4-methyl-, methyl ester
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