4-Fluoro-3-methoxybenzoic acid
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4-Fluoro-3-methoxybenzoic acid
structure -
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CAS No:
82846-18-2
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Formula:
C8H7FO3
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Chemical Name:
4-Fluoro-3-methoxybenzoic acid
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Synonyms:
Benzoic acid,4-fluoro-3-methoxy-;4-Fluoro-3-methoxybenzoic acid
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CAS No:
Characteristics
46.5
1.9
white to light yellow crystal powder
1.3±0.1 g/cm3
207.5 °C
304.8°C at 760 mmHg
138.1±22.3 °C
1.524
Safety Information
R36/37/38
S26-S36
Xi
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.
4-Fluoro-3-methoxybenzoic acid Use and Manufacturing
A solution of methyl 4-fluoro-3-methoxybenzoate (11 g, 59.8 mmol) in methanol (100 mL) was treated with sodium hydroxide (9.5 g, 240 mmol) in water (20 mL) for 4h at room temperature. The solvent was removed in vacuo to afford a residue, which was dissolved in water (100 mL) and the pH value was adjusted to 4 with HC1 (IN). The solids were collected by filtration, washed with water (3 x 50 mL) and dried to afford 4-fluoro-3-methoxybenzoic acid as a white solid (9 g, 97 percent). *H-NMR (300 MHz, DMSO) δ 7.66-7.55(m, 2H), 7.37-7.30(m, 1H), 3.91(s, 3H)4-Fluoro-3-methoxybenzoic acid methyl ester (2.55 g, 13.85 mmol) (from Example 34a supra) was dissolved in a mixture of tetrahydrofuran (140 ML) and water (70 ML).lithium hydroxide monohydrate (5.8 g, 138.5 mmol) was added and the mixture was heated at reflux for 3.5 hours.After quenching with 1 N aqueous hydrochloric acid (150 ML), the solution was extracted with dichloromethane.The phases were separated and the organic layer was dried over anhydrous sodium sulfate.Concentration under reduced pressure gave 4-fluoro-3-methoxybenzoic acid as an off-white solid. (Yield 2.26 g, 96percent). A solution of Intermediate (16) (500 mg, 2.09 mmol, 1.0 eq) and HATU (1.19 g, 3.14 mmol, 1.5 eq) in DMF (50 mL), was added
Computed Properties
Molecular Weight:170.14
XLogP3:1.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:170.03792224
Monoisotopic Mass:170.03792224
Topological Polar Surface Area:46.5
Heavy Atom Count:12
Complexity:172
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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